N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide

C28H28Cl2N6O2S2 — CID 21061312

About N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide

N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide (PubChem CID 21061312) has the molecular formula C28H28Cl2N6O2S2 and a molecular weight of 615.61 g/mol. Its IUPAC name is N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide
• PubChem CID: 21061312
• Molecular Formula: C28H28Cl2N6O2S2
• Molecular Weight: 615.61 g/mol
• Exact Mass: 614.11
• IUPAC Name: N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide
• SMILES: O=C(Cc1cnc[nH]1)Nc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1
• InChI: InChI=1S/C28H28Cl2N6O2S2/c29-23-5-4-18(10-24(23)30)14-36-8-6-20(7-9-36)33-27(38)16-40-28-35-25(15-39-28)19-2-1-3-21(11-19)34-26(37)12-22-13-31-17-32-22/h1-5,10-11,13,15,17,20H,6-9,12,14,16H2,(H,31,32)(H,33,38)(H,34,37)
• InChIKey: MXKGJQBWHJNKPF-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.61
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide?

The IUPAC name of N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide (CID 21061312) is N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide.

What is the SMILES notation for N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide?

The canonical SMILES for N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide is O=C(Cc1cnc[nH]1)Nc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1.

What is the InChIKey of N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide?

The InChIKey is MXKGJQBWHJNKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N6O2S2/c29-23-5-4-18(10-24(23)30)14-36-8-6-20(7-9-36)33-27(38)16-40-28-35-25(15-39-28)19-2-1-3-21(11-19)34-26(37)12-22-13-31-17-32-22/h1-5,10-11,13,15,17,20H,6-9,12,14,16H2,(H,31,32)(H,33,38)(H,34,37).

What are the key properties of N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide?

N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide has a molecular weight of 615.61 g/mol, XLogP of 5.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide is sourced from PubChem (CID 21061312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).