2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide

C20H20N6O3S2 — CID 87231572

IUPAC2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(NC(=O)Nc2ncc(C(=O)Nc3nncs3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C20H20N6O3S2/c1-11-6-7-14(13(8-11)16(27)12-4-2-3-5-12)23-18(29)25-19-21-9-15(31-19)17(28)24-20-26-22-10-30-20/h6-10,12H,2-5H2,1H3,(H,24,26,28)(H2,21,23,25,29)
InChIKeyBEHCKGRSIOPIMQ-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.57
Rot. Bonds6

About 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide

2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 87231572) has the molecular formula C20H20N6O3S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
PubChem CID87231572
Molecular FormulaC20H20N6O3S2
Molecular Weight456.55 g/mol
Exact Mass456.10
IUPAC Name2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(NC(=O)Nc2ncc(C(=O)Nc3nncs3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C20H20N6O3S2/c1-11-6-7-14(13(8-11)16(27)12-4-2-3-5-12)23-18(29)25-19-21-9-15(31-19)17(28)24-20-26-22-10-30-20/h6-10,12H,2-5H2,1H3,(H,24,26,28)(H2,21,23,25,29)
InChIKeyBEHCKGRSIOPIMQ-UHFFFAOYSA-N
XLogP4.57
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide 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 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide (CID 87231572) is 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide is Cc1ccc(NC(=O)Nc2ncc(C(=O)Nc3nncs3)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is BEHCKGRSIOPIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S2/c1-11-6-7-14(13(8-11)16(27)12-4-2-3-5-12)23-18(29)25-19-21-9-15(31-19)17(28)24-20-26-22-10-30-20/h6-10,12H,2-5H2,1H3,(H,24,26,28)(H2,21,23,25,29).
What are the key properties of 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide?
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 87231572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).