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

C31H40N4O4S2 — CID 124993582

IUPAC2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2csc(NC(=O)CN3CCC[C@@]4(C3)CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](CC(C)C)CO4)n2)cc1
InChIInChI=1S/C31H40N4O4S2/c1-22(2)16-26-18-39-31(21-35(26)41(37,38)27-12-8-24(4)9-13-27)14-5-15-34(20-31)17-29(36)33-30-32-28(19-40-30)25-10-6-23(3)7-11-25/h6-13,19,22,26H,5,14-18,20-21H2,1-4H3,(H,32,33,36)/t26-,31+/m0/s1
InChIKeyPYSMDIBKKODTOB-SUYBVONHSA-N
MW596.82 g/mol
LogP5.34
Rot. Bonds8

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

2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 124993582) has the molecular formula C31H40N4O4S2 and a molecular weight of 596.82 g/mol. Its IUPAC name is 2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID124993582
Molecular FormulaC31H40N4O4S2
Molecular Weight596.82 g/mol
Exact Mass596.25
IUPAC Name2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2csc(NC(=O)CN3CCC[C@@]4(C3)CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](CC(C)C)CO4)n2)cc1
InChIInChI=1S/C31H40N4O4S2/c1-22(2)16-26-18-39-31(21-35(26)41(37,38)27-12-8-24(4)9-13-27)14-5-15-34(20-31)17-29(36)33-30-32-28(19-40-30)25-10-6-23(3)7-11-25/h6-13,19,22,26H,5,14-18,20-21H2,1-4H3,(H,32,33,36)/t26-,31+/m0/s1
InChIKeyPYSMDIBKKODTOB-SUYBVONHSA-N
XLogP5.34
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 125007599
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
N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 124941949
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 22197140
N-[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]butanamide
CID 118362933
2-(2,6-dimethylmorpholin-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 6465578
2-(2,6-dimethylpiperidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22197873
1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16827331
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 3218991
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22200140
ethyl 4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 17121909
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22197069

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (CID 124993582) is 2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is Cc1ccc(-c2csc(NC(=O)CN3CCC[C@@]4(C3)CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](CC(C)C)CO4)n2)cc1.
What is the InChIKey of 2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is PYSMDIBKKODTOB-SUYBVONHSA-N. The full InChI is InChI=1S/C31H40N4O4S2/c1-22(2)16-26-18-39-31(21-35(26)41(37,38)27-12-8-24(4)9-13-27)14-5-15-34(20-31)17-29(36)33-30-32-28(19-40-30)25-10-6-23(3)7-11-25/h6-13,19,22,26H,5,14-18,20-21H2,1-4H3,(H,32,33,36)/t26-,31+/m0/s1.
What are the key properties of 2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 596.82 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 124993582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).