(7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C19H15N3O2S — CID 95981281

IUPAC(7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(Nc1nccs1)c1ccc(NC(=O)[C@H]2Cc3ccccc32)cc1
InChIInChI=1S/C19H15N3O2S/c23-17(22-19-20-9-10-25-19)12-5-7-14(8-6-12)21-18(24)16-11-13-3-1-2-4-15(13)16/h1-10,16H,11H2,(H,21,24)(H,20,22,23)/t16-/m0/s1
InChIKeyJCMACHPIMGYGSQ-INIZCTEOSA-N
MW349.42 g/mol
LogP3.67
Rot. Bonds4

About (7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

(7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 95981281) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is (7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID95981281
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name(7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(Nc1nccs1)c1ccc(NC(=O)[C@H]2Cc3ccccc32)cc1
InChIInChI=1S/C19H15N3O2S/c23-17(22-19-20-9-10-25-19)12-5-7-14(8-6-12)21-18(24)16-11-13-3-1-2-4-15(13)16/h1-10,16H,11H2,(H,21,24)(H,20,22,23)/t16-/m0/s1
InChIKeyJCMACHPIMGYGSQ-INIZCTEOSA-N
XLogP3.67
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396911
N-(1,3-thiazol-2-yl)benzamide;hydrochloride
CID 141066064
cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6980152
4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid
CID 774064
5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55874028
4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 6091158
4-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)benzamide
CID 940171
4-(2-phenylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 17361450
N-[4-(2-aminoethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396655
4-[(2-cyclopent-2-en-1-ylacetyl)amino]-N-(1,3-thiazol-2-yl)benzamide
CID 51079266
N-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 116798436
3-[(4-phenylbenzoyl)amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361308

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of (7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 95981281) is (7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for (7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for (7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is O=C(Nc1nccs1)c1ccc(NC(=O)[C@H]2Cc3ccccc32)cc1.
What is the InChIKey of (7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is JCMACHPIMGYGSQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H15N3O2S/c23-17(22-19-20-9-10-25-19)12-5-7-14(8-6-12)21-18(24)16-11-13-3-1-2-4-15(13)16/h1-10,16H,11H2,(H,21,24)(H,20,22,23)/t16-/m0/s1.
What are the key properties of (7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
(7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 349.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 95981281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).