(2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide

C30H32ClN5O3S — CID 1156139

About (2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide

(2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide (PubChem CID 1156139) has the molecular formula C30H32ClN5O3S and a molecular weight of 578.14 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide
• PubChem CID: 1156139
• Molecular Formula: C30H32ClN5O3S
• Molecular Weight: 578.14 g/mol
• Exact Mass: 577.19
• IUPAC Name: (2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide
• SMILES: Cc1nnc(SCC(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCCC2)c2ccc(Cl)cc2)n1Cc1ccco1
• InChI: InChI=1S/C30H32ClN5O3S/c1-21-33-34-30(35(21)19-26-13-8-18-39-26)40-20-27(37)36(25-11-6-3-7-12-25)28(22-14-16-23(31)17-15-22)29(38)32-24-9-4-2-5-10-24/h3,6-8,11-18,24,28H,2,4-5,9-10,19-20H2,1H3,(H,32,38)/t28-/m0/s1
• InChIKey: MXVFRBRALUEULF-NDEPHWFRSA-N
• XLogP: 6.20
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.14
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide?

The IUPAC name of (2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide (CID 1156139) is (2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide.

What is the SMILES notation for (2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide?

The canonical SMILES for (2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide is Cc1nnc(SCC(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCCC2)c2ccc(Cl)cc2)n1Cc1ccco1.

What is the InChIKey of (2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide?

The InChIKey is MXVFRBRALUEULF-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32ClN5O3S/c1-21-33-34-30(35(21)19-26-13-8-18-39-26)40-20-27(37)36(25-11-6-3-7-12-25)28(22-14-16-23(31)17-15-22)29(38)32-24-9-4-2-5-10-24/h3,6-8,11-18,24,28H,2,4-5,9-10,19-20H2,1H3,(H,32,38)/t28-/m0/s1.

What are the key properties of (2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide?

(2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide has a molecular weight of 578.14 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chlorophenyl)-N-cyclohexyl-2-(N-[2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetamide is sourced from PubChem (CID 1156139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).