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-hydroxypropanamide

C26H29Cl2N5O3S2 — CID 21061264

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]-3-hydroxypropanamide

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-hydroxypropanamide (PubChem CID 21061264) has the molecular formula C26H29Cl2N5O3S2 and a molecular weight of 594.59 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]-3-hydroxypropanamide.

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]-3-hydroxypropanamide
• PubChem CID: 21061264
• Molecular Formula: C26H29Cl2N5O3S2
• Molecular Weight: 594.59 g/mol
• Exact Mass: 593.11
• 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]-3-hydroxypropanamide
• SMILES: NC(CO)C(=O)Nc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1
• InChI: InChI=1S/C26H29Cl2N5O3S2/c27-20-5-4-16(10-21(20)28)12-33-8-6-18(7-9-33)30-24(35)15-38-26-32-23(14-37-26)17-2-1-3-19(11-17)31-25(36)22(29)13-34/h1-5,10-11,14,18,22,34H,6-9,12-13,15,29H2,(H,30,35)(H,31,36)
• InChIKey: RLIAAJYXUREGNG-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 120.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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]-3-hydroxypropanamide?

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]-3-hydroxypropanamide (CID 21061264) 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]-3-hydroxypropanamide.

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]-3-hydroxypropanamide?

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]-3-hydroxypropanamide is NC(CO)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]-3-hydroxypropanamide?

The InChIKey is RLIAAJYXUREGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O3S2/c27-20-5-4-16(10-21(20)28)12-33-8-6-18(7-9-33)30-24(35)15-38-26-32-23(14-37-26)17-2-1-3-19(11-17)31-25(36)22(29)13-34/h1-5,10-11,14,18,22,34H,6-9,12-13,15,29H2,(H,30,35)(H,31,36).

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]-3-hydroxypropanamide?

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-hydroxypropanamide has a molecular weight of 594.59 g/mol, XLogP of 4.25, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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]-3-hydroxypropanamide is sourced from PubChem (CID 21061264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).