2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide

C32H37N3O5S2 — CID 141483850

About 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide

2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide (PubChem CID 141483850) has the molecular formula C32H37N3O5S2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide
• PubChem CID: 141483850
• Molecular Formula: C32H37N3O5S2
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.22
• IUPAC Name: 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide
• SMILES: CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccc(OC)cc4)sc3c2)c(OC)c1C
• InChI: InChI=1S/C32H37N3O5S2/c1-7-8-19(2)40-27-16-14-25(30(39-6)20(27)3)31(37)34-23-11-15-26-28(17-23)42-32(35-26)41-18-29(36)33-21(4)22-9-12-24(38-5)13-10-22/h9-17,19,21H,7-8,18H2,1-6H3,(H,33,36)(H,34,37)/t19?,21-/m0/s1
• InChIKey: NNSKHOBWYYGACP-QWAKEFERSA-N
• XLogP: 7.41
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide?

The IUPAC name of 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide (CID 141483850) is 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide.

What is the SMILES notation for 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide?

The canonical SMILES for 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide is CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccc(OC)cc4)sc3c2)c(OC)c1C.

What is the InChIKey of 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide?

The InChIKey is NNSKHOBWYYGACP-QWAKEFERSA-N. The full InChI is InChI=1S/C32H37N3O5S2/c1-7-8-19(2)40-27-16-14-25(30(39-6)20(27)3)31(37)34-23-11-15-26-28(17-23)42-32(35-26)41-18-29(36)33-21(4)22-9-12-24(38-5)13-10-22/h9-17,19,21H,7-8,18H2,1-6H3,(H,33,36)(H,34,37)/t19?,21-/m0/s1.

What are the key properties of 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide?

2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide has a molecular weight of 607.80 g/mol, XLogP of 7.41, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methyl-4-pentan-2-yloxybenzamide is sourced from PubChem (CID 141483850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).