1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

C30H29FN4O3S — CID 12002353

IUPAC1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
SMILESCc1c(F)cc(C(=O)Nc2ccccc2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1
InChIInChI=1S/C30H29FN4O3S/c1-18-23(15-20(16-25(18)31)27(37)34-21-8-6-5-7-9-21)22-11-10-19(26(36)33-17-30(2,3)4)14-24(22)28(38)35-29-32-12-13-39-29/h5-16H,17H2,1-4H3,(H,33,36)(H,34,37)(H,32,35,38)
InChIKeyKBNVBZOGHUQAPQ-UHFFFAOYSA-N
MW544.65 g/mol
LogP6.54
Rot. Bonds7

About 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (PubChem CID 12002353) has the molecular formula C30H29FN4O3S and a molecular weight of 544.65 g/mol. Its IUPAC name is 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
PubChem CID12002353
Molecular FormulaC30H29FN4O3S
Molecular Weight544.65 g/mol
Exact Mass544.19
IUPAC Name1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
SMILESCc1c(F)cc(C(=O)Nc2ccccc2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1
InChIInChI=1S/C30H29FN4O3S/c1-18-23(15-20(16-25(18)31)27(37)34-21-8-6-5-7-9-21)22-11-10-19(26(36)33-17-30(2,3)4)14-24(22)28(38)35-29-32-12-13-39-29/h5-16H,17H2,1-4H3,(H,33,36)(H,34,37)(H,32,35,38)
InChIKeyKBNVBZOGHUQAPQ-UHFFFAOYSA-N
XLogP6.54
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (CID 12002353) is 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is Cc1c(F)cc(C(=O)Nc2ccccc2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1.
What is the InChIKey of 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The InChIKey is KBNVBZOGHUQAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3S/c1-18-23(15-20(16-25(18)31)27(37)34-21-8-6-5-7-9-21)22-11-10-19(26(36)33-17-30(2,3)4)14-24(22)28(38)35-29-32-12-13-39-29/h5-16H,17H2,1-4H3,(H,33,36)(H,34,37)(H,32,35,38).
What are the key properties of 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 544.65 g/mol, XLogP of 6.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 12002353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).