1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid

C27H27N5O5S2 — CID 87845280

IUPAC1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
SMILESCC(C)(C)CNC(=O)c1ccc(C(=O)Nc2nccs2)cc1.O=C(O)c1ccc(C(=O)Nc2nccs2)cc1
InChIInChI=1S/C16H19N3O2S.C11H8N2O3S/c1-16(2,3)10-18-13(20)11-4-6-12(7-5-11)14(21)19-15-17-8-9-22-15;14-9(13-11-12-5-6-17-11)7-1-3-8(4-2-7)10(15)16/h4-9H,10H2,1-3H3,(H,18,20)(H,17,19,21);1-6H,(H,15,16)(H,12,13,14)
InChIKeyDNMWVGVSXDZIDF-UHFFFAOYSA-N
MW565.68 g/mol
LogP5.26
Rot. Bonds7

About 1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid

1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid (PubChem CID 87845280) has the molecular formula C27H27N5O5S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
PubChem CID87845280
Molecular FormulaC27H27N5O5S2
Molecular Weight565.68 g/mol
Exact Mass565.15
IUPAC Name1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
SMILESCC(C)(C)CNC(=O)c1ccc(C(=O)Nc2nccs2)cc1.O=C(O)c1ccc(C(=O)Nc2nccs2)cc1
InChIInChI=1S/C16H19N3O2S.C11H8N2O3S/c1-16(2,3)10-18-13(20)11-4-6-12(7-5-11)14(21)19-15-17-8-9-22-15;14-9(13-11-12-5-6-17-11)7-1-3-8(4-2-7)10(15)16/h4-9H,10H2,1-3H3,(H,18,20)(H,17,19,21);1-6H,(H,15,16)(H,12,13,14)
InChIKeyDNMWVGVSXDZIDF-UHFFFAOYSA-N
XLogP5.26
TPSA150.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid 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-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?
The IUPAC name of 1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid (CID 87845280) is 1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?
The canonical SMILES for 1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid is CC(C)(C)CNC(=O)c1ccc(C(=O)Nc2nccs2)cc1.O=C(O)c1ccc(C(=O)Nc2nccs2)cc1.
What is the InChIKey of 1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?
The InChIKey is DNMWVGVSXDZIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S.C11H8N2O3S/c1-16(2,3)10-18-13(20)11-4-6-12(7-5-11)14(21)19-15-17-8-9-22-15;14-9(13-11-12-5-6-17-11)7-1-3-8(4-2-7)10(15)16/h4-9H,10H2,1-3H3,(H,18,20)(H,17,19,21);1-6H,(H,15,16)(H,12,13,14).
What are the key properties of 1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?
1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid has a molecular weight of 565.68 g/mol, XLogP of 5.26, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 87845280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).