(2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

C28H33ClN4O3S — CID 143251702

About (2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 143251702) has the molecular formula C28H33ClN4O3S and a molecular weight of 541.12 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 143251702
• Molecular Formula: C28H33ClN4O3S
• Molecular Weight: 541.12 g/mol
• Exact Mass: 540.20
• IUPAC Name: (2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1c1nc(-c2cc(Cl)cc3ccccc23)cs1)C1CCOCC1
• InChI: InChI=1S/C28H33ClN4O3S/c1-17(30-2)26(34)32-25(18-9-12-36-13-10-18)28(35)33-11-5-8-24(33)27-31-23(16-37-27)22-15-20(29)14-19-6-3-4-7-21(19)22/h3-4,6-7,14-18,24-25,30H,5,8-13H2,1-2H3,(H,32,34)/t17-,24?,25-/m0/s1
• InChIKey: QQVQEIMABOXDBU-BKYMLMSRSA-N
• XLogP: 4.80
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.12
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (CID 143251702) is (2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1c1nc(-c2cc(Cl)cc3ccccc23)cs1)C1CCOCC1.

What is the InChIKey of (2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is QQVQEIMABOXDBU-BKYMLMSRSA-N. The full InChI is InChI=1S/C28H33ClN4O3S/c1-17(30-2)26(34)32-25(18-9-12-36-13-10-18)28(35)33-11-5-8-24(33)27-31-23(16-37-27)22-15-20(29)14-19-6-3-4-7-21(19)22/h3-4,6-7,14-18,24-25,30H,5,8-13H2,1-2H3,(H,32,34)/t17-,24?,25-/m0/s1.

What are the key properties of (2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 541.12 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[2-[4-(3-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 143251702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).