2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide

C16H15ClN6OS2 — CID 53384944

IUPAC2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2nc(NCc3ccccc3)ncc2Cl)s1
InChIInChI=1S/C16H15ClN6OS2/c1-2-25-16-23-22-15(26-16)21-13(24)12-11(17)9-19-14(20-12)18-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,18,19,20)(H,21,22,24)
InChIKeyFULGKQQGQOAYSO-UHFFFAOYSA-N
MW406.92 g/mol
LogP3.96
Rot. Bonds7

About 2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide

2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide (PubChem CID 53384944) has the molecular formula C16H15ClN6OS2 and a molecular weight of 406.92 g/mol. Its IUPAC name is 2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide
PubChem CID53384944
Molecular FormulaC16H15ClN6OS2
Molecular Weight406.92 g/mol
Exact Mass406.04
IUPAC Name2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2nc(NCc3ccccc3)ncc2Cl)s1
InChIInChI=1S/C16H15ClN6OS2/c1-2-25-16-23-22-15(26-16)21-13(24)12-11(17)9-19-14(20-12)18-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,18,19,20)(H,21,22,24)
InChIKeyFULGKQQGQOAYSO-UHFFFAOYSA-N
XLogP3.96
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119772
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide
CID 19119482
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854818
5-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 18194431
5-chloro-2-[(2-methylphenyl)methylsulfonyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide
CID 19119742
2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 872228
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 4800003
(2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100504993
3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100692685
2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide
CID 4964166

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide (CID 53384944) is 2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide is CCSc1nnc(NC(=O)c2nc(NCc3ccccc3)ncc2Cl)s1.
What is the InChIKey of 2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide?
The InChIKey is FULGKQQGQOAYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6OS2/c1-2-25-16-23-22-15(26-16)21-13(24)12-11(17)9-19-14(20-12)18-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,18,19,20)(H,21,22,24).
What are the key properties of 2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide?
2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide has a molecular weight of 406.92 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 53384944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).