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

C17H16ClN5O3S3 — CID 19119772

IUPAC5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)s1
InChIInChI=1S/C17H16ClN5O3S3/c1-3-27-17-23-22-15(28-17)21-14(24)13-12(18)8-19-16(20-13)29(25,26)9-11-7-5-4-6-10(11)2/h4-8H,3,9H2,1-2H3,(H,21,22,24)
InChIKeyDFGQQNAKNOQOCZ-UHFFFAOYSA-N
MW470.00 g/mol
LogP3.63
Rot. Bonds7

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

5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide (PubChem CID 19119772) has the molecular formula C17H16ClN5O3S3 and a molecular weight of 470.00 g/mol. Its IUPAC name is 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
PubChem CID19119772
Molecular FormulaC17H16ClN5O3S3
Molecular Weight470.00 g/mol
Exact Mass469.01
IUPAC Name5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)s1
InChIInChI=1S/C17H16ClN5O3S3/c1-3-27-17-23-22-15(28-17)21-14(24)13-12(18)8-19-16(20-13)29(25,26)9-11-7-5-4-6-10(11)2/h4-8H,3,9H2,1-2H3,(H,21,22,24)
InChIKeyDFGQQNAKNOQOCZ-UHFFFAOYSA-N
XLogP3.63
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 53.63
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'}

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Related Compounds

5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide
CID 19119742
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-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide
CID 53384944
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
2-chloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864326
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854818
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
(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
3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide
CID 24656888
3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100603324

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide (CID 19119772) is 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide is CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)s1.
What is the InChIKey of 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
The InChIKey is DFGQQNAKNOQOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3S3/c1-3-27-17-23-22-15(28-17)21-14(24)13-12(18)8-19-16(20-13)29(25,26)9-11-7-5-4-6-10(11)2/h4-8H,3,9H2,1-2H3,(H,21,22,24).
What are the key properties of 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide has a molecular weight of 470.00 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 19119772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).