N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide

C30H39N5O5S2 — CID 110162609

About N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide (PubChem CID 110162609) has the molecular formula C30H39N5O5S2 and a molecular weight of 613.81 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
• PubChem CID: 110162609
• Molecular Formula: C30H39N5O5S2
• Molecular Weight: 613.81 g/mol
• Exact Mass: 613.24
• IUPAC Name: N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
• SMILES: CC(=O)Nc1ccc2nc(NC(=O)CN3CCCC4(C3)CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](CC(C)C)CO4)sc2c1
• InChI: InChI=1S/C30H39N5O5S2/c1-20(2)14-24-17-40-30(19-35(24)42(38,39)25-9-6-21(3)7-10-25)12-5-13-34(18-30)16-28(37)33-29-32-26-11-8-23(31-22(4)36)15-27(26)41-29/h6-11,15,20,24H,5,12-14,16-19H2,1-4H3,(H,31,36)(H,32,33,37)/t24-,30?/m0/s1
• InChIKey: CREZYHYSPUJLSF-YJJLJQPASA-N
• XLogP: 4.47
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.81
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide (CID 110162609) is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide.

What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide is CC(=O)Nc1ccc2nc(NC(=O)CN3CCCC4(C3)CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](CC(C)C)CO4)sc2c1.

What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

The InChIKey is CREZYHYSPUJLSF-YJJLJQPASA-N. The full InChI is InChI=1S/C30H39N5O5S2/c1-20(2)14-24-17-40-30(19-35(24)42(38,39)25-9-6-21(3)7-10-25)12-5-13-34(18-30)16-28(37)33-29-32-26-11-8-23(31-22(4)36)15-27(26)41-29/h6-11,15,20,24H,5,12-14,16-19H2,1-4H3,(H,31,36)(H,32,33,37)/t24-,30?/m0/s1.

What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide has a molecular weight of 613.81 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide is sourced from PubChem (CID 110162609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).