5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide

C18H18ClN5O3S3 — CID 19119742

IUPAC5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide
SMILESCCCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)s1
InChIInChI=1S/C18H18ClN5O3S3/c1-3-8-28-18-24-23-16(29-18)22-15(25)14-13(19)9-20-17(21-14)30(26,27)10-12-7-5-4-6-11(12)2/h4-7,9H,3,8,10H2,1-2H3,(H,22,23,25)
InChIKeyCYTMQQXCZROFLL-UHFFFAOYSA-N
MW484.03 g/mol
LogP4.02
Rot. Bonds8

About 5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide

5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide (PubChem CID 19119742) has the molecular formula C18H18ClN5O3S3 and a molecular weight of 484.03 g/mol. Its IUPAC name is 5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide
PubChem CID19119742
Molecular FormulaC18H18ClN5O3S3
Molecular Weight484.03 g/mol
Exact Mass483.03
IUPAC Name5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide
SMILESCCCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)s1
InChIInChI=1S/C18H18ClN5O3S3/c1-3-8-28-18-24-23-16(29-18)22-15(25)14-13(19)9-20-17(21-14)30(26,27)10-12-7-5-4-6-11(12)2/h4-7,9H,3,8,10H2,1-2H3,(H,22,23,25)
InChIKeyCYTMQQXCZROFLL-UHFFFAOYSA-N
XLogP4.02
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.03
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119772
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide
CID 19119482
N-(4-bromophenyl)-5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119637
2-chloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864326
2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide
CID 53384944
(4-fluorophenyl) 5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119662
5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119763
2-(2-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217708
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 30768649
2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 56587931
5-chloro-2-ethylsulfonyl-N-(6-methyl-2-pyridinyl)pyrimidine-4-carboxamide
CID 19245791

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide (CID 19119742) is 5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide is CCCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)s1.
What is the InChIKey of 5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide?
The InChIKey is CYTMQQXCZROFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S3/c1-3-8-28-18-24-23-16(29-18)22-15(25)14-13(19)9-20-17(21-14)30(26,27)10-12-7-5-4-6-11(12)2/h4-7,9H,3,8,10H2,1-2H3,(H,22,23,25).
What are the key properties of 5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide?
5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide has a molecular weight of 484.03 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 19119742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).