(2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide

C28H33Cl2N5O2S2 — CID 58714432

About (2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide

(2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide (PubChem CID 58714432) has the molecular formula C28H33Cl2N5O2S2 and a molecular weight of 606.65 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide
• PubChem CID: 58714432
• Molecular Formula: C28H33Cl2N5O2S2
• Molecular Weight: 606.65 g/mol
• Exact Mass: 605.15
• IUPAC Name: (2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide
• SMILES: CC(C)[C@H](N)C(=O)Nc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1
• InChI: InChI=1S/C28H33Cl2N5O2S2/c1-17(2)26(31)27(37)33-21-5-3-4-19(13-21)24-15-38-28(34-24)39-16-25(36)32-20-8-10-35(11-9-20)14-18-6-7-22(29)23(30)12-18/h3-7,12-13,15,17,20,26H,8-11,14,16,31H2,1-2H3,(H,32,36)(H,33,37)/t26-/m0/s1
• InChIKey: OSGBVDGTLXDRCG-SANMLTNESA-N
• XLogP: 5.91
• TPSA: 100.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide?

The IUPAC name of (2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide (CID 58714432) is (2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)Nc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1.

What is the InChIKey of (2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide?

The InChIKey is OSGBVDGTLXDRCG-SANMLTNESA-N. The full InChI is InChI=1S/C28H33Cl2N5O2S2/c1-17(2)26(31)27(37)33-21-5-3-4-19(13-21)24-15-38-28(34-24)39-16-25(36)32-20-8-10-35(11-9-20)14-18-6-7-22(29)23(30)12-18/h3-7,12-13,15,17,20,26H,8-11,14,16,31H2,1-2H3,(H,32,36)(H,33,37)/t26-/m0/s1.

What are the key properties of (2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide?

(2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide has a molecular weight of 606.65 g/mol, XLogP of 5.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 58714432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).