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

C27H29FN4O3S — CID 12002256

IUPAC4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1
InChIInChI=1S/C27H29FN4O3S/c1-15-20(12-17(13-22(15)28)24(34)31-18-6-7-18)19-8-5-16(23(33)30-14-27(2,3)4)11-21(19)25(35)32-26-29-9-10-36-26/h5,8-13,18H,6-7,14H2,1-4H3,(H,30,33)(H,31,34)(H,29,32,35)
InChIKeyUGRMYUCRIHYAEW-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.18
Rot. Bonds7

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

4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (PubChem CID 12002256) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
PubChem CID12002256
Molecular FormulaC27H29FN4O3S
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC Name4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1
InChIInChI=1S/C27H29FN4O3S/c1-15-20(12-17(13-22(15)28)24(34)31-18-6-7-18)19-8-5-16(23(33)30-14-27(2,3)4)11-21(19)25(35)32-26-29-9-10-36-26/h5,8-13,18H,6-7,14H2,1-4H3,(H,30,33)(H,31,34)(H,29,32,35)
InChIKeyUGRMYUCRIHYAEW-UHFFFAOYSA-N
XLogP5.18
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.18
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-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (CID 12002256) is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1.
What is the InChIKey of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The InChIKey is UGRMYUCRIHYAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c1-15-20(12-17(13-22(15)28)24(34)31-18-6-7-18)19-8-5-16(23(33)30-14-27(2,3)4)11-21(19)25(35)32-26-29-9-10-36-26/h5,8-13,18H,6-7,14H2,1-4H3,(H,30,33)(H,31,34)(H,29,32,35).
What are the key properties of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 508.62 g/mol, XLogP of 5.18, 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-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 12002256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).