N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide

C17H19N3O3S2 — CID 92558151

IUPACN-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4cscn4)[C@H]3C2)cc1
InChIInChI=1S/C17H19N3O3S2/c1-11-2-4-13(5-3-11)25(22,23)20-7-12-6-15(14(12)8-20)19-17(21)16-9-24-10-18-16/h2-5,9-10,12,14-15H,6-8H2,1H3,(H,19,21)/t12-,14+,15+/m1/s1
InChIKeyMQASXNFWSSSPFU-SNPRPXQTSA-N
MW377.49 g/mol
LogP1.89
Rot. Bonds4

About N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide

N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide (PubChem CID 92558151) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide
PubChem CID92558151
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC NameN-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4cscn4)[C@H]3C2)cc1
InChIInChI=1S/C17H19N3O3S2/c1-11-2-4-13(5-3-11)25(22,23)20-7-12-6-15(14(12)8-20)19-17(21)16-9-24-10-18-16/h2-5,9-10,12,14-15H,6-8H2,1H3,(H,19,21)/t12-,14+,15+/m1/s1
InChIKeyMQASXNFWSSSPFU-SNPRPXQTSA-N
XLogP1.89
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-2,6-dioxopyrimidine-4-carboxamide
CID 92558119
N-[1-(4-methylphenyl)sulfonylpropan-2-yl]-1,3-thiazole-4-carboxamide
CID 86816542
3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine
CID 21475417
1-[4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 110646229
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110646184
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 9266280
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
5-(1-fluoroethyl)-1-(4-methylphenyl)sulfonylpiperidine-3,4-diol
CID 123600638
N-[(3R,4R)-1-cyclopentyl-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 110133384

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide (CID 92558151) is N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4cscn4)[C@H]3C2)cc1.
What is the InChIKey of N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is MQASXNFWSSSPFU-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-11-2-4-13(5-3-11)25(22,23)20-7-12-6-15(14(12)8-20)19-17(21)16-9-24-10-18-16/h2-5,9-10,12,14-15H,6-8H2,1H3,(H,19,21)/t12-,14+,15+/m1/s1.
What are the key properties of N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide?
N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 92558151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).