4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

C28H31FN4O3S — CID 12002356

IUPAC4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@@H](C)C(C)(C)C)cc1C(=O)Nc1nccs1
InChIInChI=1S/C28H31FN4O3S/c1-15-21(13-18(14-23(15)29)25(35)32-19-7-8-19)20-9-6-17(24(34)31-16(2)28(3,4)5)12-22(20)26(36)33-27-30-10-11-37-27/h6,9-14,16,19H,7-8H2,1-5H3,(H,31,34)(H,32,35)(H,30,33,36)/t16-/m0/s1
InChIKeyRGSLEXQCCHQLNZ-INIZCTEOSA-N
MW522.65 g/mol
LogP5.57
Rot. Bonds7

About 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (PubChem CID 12002356) has the molecular formula C28H31FN4O3S and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
PubChem CID12002356
Molecular FormulaC28H31FN4O3S
Molecular Weight522.65 g/mol
Exact Mass522.21
IUPAC Name4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@@H](C)C(C)(C)C)cc1C(=O)Nc1nccs1
InChIInChI=1S/C28H31FN4O3S/c1-15-21(13-18(14-23(15)29)25(35)32-19-7-8-19)20-9-6-17(24(34)31-16(2)28(3,4)5)12-22(20)26(36)33-27-30-10-11-37-27/h6,9-14,16,19H,7-8H2,1-5H3,(H,31,34)(H,32,35)(H,30,33,36)/t16-/m0/s1
InChIKeyRGSLEXQCCHQLNZ-INIZCTEOSA-N
XLogP5.57
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (CID 12002356) is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@@H](C)C(C)(C)C)cc1C(=O)Nc1nccs1.
What is the InChIKey of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The InChIKey is RGSLEXQCCHQLNZ-INIZCTEOSA-N. The full InChI is InChI=1S/C28H31FN4O3S/c1-15-21(13-18(14-23(15)29)25(35)32-19-7-8-19)20-9-6-17(24(34)31-16(2)28(3,4)5)12-22(20)26(36)33-27-30-10-11-37-27/h6,9-14,16,19H,7-8H2,1-5H3,(H,31,34)(H,32,35)(H,30,33,36)/t16-/m0/s1.
What are the key properties of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 522.65 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 12002356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).