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

C27H31Cl2N5O2S2 — CID 21061261

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

2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide (PubChem CID 21061261) has the molecular formula C27H31Cl2N5O2S2 and a molecular weight of 592.62 g/mol. Its IUPAC name is 2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 21061261
• Molecular Formula: C27H31Cl2N5O2S2
• Molecular Weight: 592.62 g/mol
• Exact Mass: 591.13
• IUPAC Name: 2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)Nc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1
• InChI: InChI=1S/C27H31Cl2N5O2S2/c1-27(2,30)25(36)32-20-5-3-4-18(13-20)23-15-37-26(33-23)38-16-24(35)31-19-8-10-34(11-9-19)14-17-6-7-21(28)22(29)12-17/h3-7,12-13,15,19H,8-11,14,16,30H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: PJAOTZCJAPJDGU-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 100.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide (CID 21061261) is 2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide.

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

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

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

The InChIKey is PJAOTZCJAPJDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O2S2/c1-27(2,30)25(36)32-20-5-3-4-18(13-20)23-15-37-26(33-23)38-16-24(35)31-19-8-10-34(11-9-19)14-17-6-7-21(28)22(29)12-17/h3-7,12-13,15,19H,8-11,14,16,30H2,1-2H3,(H,31,35)(H,32,36).

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

2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 592.62 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 21061261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).