(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one

C23H29N3O4S2 — CID 26137069

About (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one

(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one (PubChem CID 26137069) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
• PubChem CID: 26137069
• Molecular Formula: C23H29N3O4S2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.16
• IUPAC Name: (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
• SMILES: COc1cccc(CN2C[C@H](OCC3CC3)CN(C(=O)CSc3nc(C)cs3)CC2=O)c1
• InChI: InChI=1S/C23H29N3O4S2/c1-16-14-31-23(24-16)32-15-22(28)26-11-20(30-13-17-6-7-17)10-25(21(27)12-26)9-18-4-3-5-19(8-18)29-2/h3-5,8,14,17,20H,6-7,9-13,15H2,1-2H3/t20-/m0/s1
• InChIKey: DFXBASMLRRBYRJ-FQEVSTJZSA-N
• XLogP: 3.22
• TPSA: 71.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one?

The IUPAC name of (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one (CID 26137069) is (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one.

What is the SMILES notation for (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one?

The canonical SMILES for (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one is COc1cccc(CN2C[C@H](OCC3CC3)CN(C(=O)CSc3nc(C)cs3)CC2=O)c1.

What is the InChIKey of (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one?

The InChIKey is DFXBASMLRRBYRJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-16-14-31-23(24-16)32-15-22(28)26-11-20(30-13-17-6-7-17)10-25(21(27)12-26)9-18-4-3-5-19(8-18)29-2/h3-5,8,14,17,20H,6-7,9-13,15H2,1-2H3/t20-/m0/s1.

What are the key properties of (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one?

(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one has a molecular weight of 475.64 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 26137069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).