(2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]propanamide

C115H133N21O10S4 — CID 159617378

About (2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]propanamide

(2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]propanamide (PubChem CID 159617378) has the molecular formula C115H133N21O10S4 and a molecular weight of 2097.73 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
• PubChem CID: 159617378
• Molecular Formula: C115H133N21O10S4
• Molecular Weight: 2097.73 g/mol
• Exact Mass: 2095.94
• IUPAC Name: (2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCN(C(C)=O)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCN(CCO)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1)c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ncnc2s1)c1ccccc1
• InChI: InChI=1S/C30H37N5O3S.C30H39N5O3S.C28H29N5O2S.C27H28N6O2S/c1-19(31-3)28(37)32-26(22-14-17-34(18-15-22)20(2)36)30(38)35-16-8-12-24(35)29-33-27-23(11-7-13-25(27)39-29)21-9-5-4-6-10-21;1-20(31-2)28(37)32-26(22-13-16-34(17-14-22)18-19-36)30(38)35-15-7-11-24(35)29-33-27-23(10-6-12-25(27)39-29)21-8-4-3-5-9-21;1-18(29-2)25(34)31-23(20-12-7-4-8-13-20)28(35)33-17-9-14-22(33)26-32-24-21(15-16-30-27(24)36-26)19-10-5-3-6-11-19;1-17(28-2)24(34)31-22(19-12-7-4-8-13-19)27(35)33-15-9-14-20(33)25-32-23-21(18-10-5-3-6-11-18)29-16-30-26(23)36-25/h4-7,9-11,13,19,22,24,26,31H,8,12,14-18H2,1-3H3,(H,32,37);3-6,8-10,12,20,22,24,26,31,36H,7,11,13-19H2,1-2H3,(H,32,37);3-8,10-13,15-16,18,22-23,29H,9,14,17H2,1-2H3,(H,31,34);3-8,10-13,16-17,20,22,28H,9,14-15H2,1-2H3,(H,31,34)/t19-,24-,26-;20-,24-,26-;18-,22-,23-;17-,20-,22-/m0000/s1
• InChIKey: MNLJKUWUVZRXPQ-KGPILJNMSA-N
• XLogP: 15.77
• TPSA: 379.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2097.73
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?

The IUPAC name of (2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]propanamide (CID 159617378) is (2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCN(C(C)=O)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCN(CCO)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1)c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ncnc2s1)c1ccccc1.

What is the InChIKey of (2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?

The InChIKey is MNLJKUWUVZRXPQ-KGPILJNMSA-N. The full InChI is InChI=1S/C30H37N5O3S.C30H39N5O3S.C28H29N5O2S.C27H28N6O2S/c1-19(31-3)28(37)32-26(22-14-17-34(18-15-22)20(2)36)30(38)35-16-8-12-24(35)29-33-27-23(11-7-13-25(27)39-29)21-9-5-4-6-10-21;1-20(31-2)28(37)32-26(22-13-16-34(17-14-22)18-19-36)30(38)35-15-7-11-24(35)29-33-27-23(10-6-12-25(27)39-29)21-8-4-3-5-9-21;1-18(29-2)25(34)31-23(20-12-7-4-8-13-20)28(35)33-17-9-14-22(33)26-32-24-21(15-16-30-27(24)36-26)19-10-5-3-6-11-19;1-17(28-2)24(34)31-22(19-12-7-4-8-13-19)27(35)33-15-9-14-20(33)25-32-23-21(18-10-5-3-6-11-18)29-16-30-26(23)36-25/h4-7,9-11,13,19,22,24,26,31H,8,12,14-18H2,1-3H3,(H,32,37);3-6,8-10,12,20,22,24,26,31,36H,7,11,13-19H2,1-2H3,(H,32,37);3-8,10-13,15-16,18,22-23,29H,9,14,17H2,1-2H3,(H,31,34);3-8,10-13,16-17,20,22,28H,9,14-15H2,1-2H3,(H,31,34)/t19-,24-,26-;20-,24-,26-;18-,22-,23-;17-,20-,22-/m0000/s1.

What are the key properties of (2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?

(2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]propanamide has a molecular weight of 2097.73 g/mol, XLogP of 15.77, 30 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 159617378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).