N-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

C20H21N5OS2 — CID 15978874

IUPACN-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
SMILESCSc1ccccc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C20H21N5OS2/c1-27-17-10-6-5-9-16(17)21-19(26)24-11-13-25(14-12-24)20-22-18(23-28-20)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,21,26)
InChIKeyMRFZXSHNPBBBPR-UHFFFAOYSA-N
MW411.56 g/mol
LogP4.28
Rot. Bonds4

About N-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

N-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide (PubChem CID 15978874) has the molecular formula C20H21N5OS2 and a molecular weight of 411.56 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
PubChem CID15978874
Molecular FormulaC20H21N5OS2
Molecular Weight411.56 g/mol
Exact Mass411.12
IUPAC NameN-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
SMILESCSc1ccccc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C20H21N5OS2/c1-27-17-10-6-5-9-16(17)21-19(26)24-11-13-25(14-12-24)20-22-18(23-28-20)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,21,26)
InChIKeyMRFZXSHNPBBBPR-UHFFFAOYSA-N
XLogP4.28
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide (CID 15978874) is N-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide is CSc1ccccc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
The InChIKey is MRFZXSHNPBBBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS2/c1-27-17-10-6-5-9-16(17)21-19(26)24-11-13-25(14-12-24)20-22-18(23-28-20)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,21,26).
What are the key properties of N-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
N-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide has a molecular weight of 411.56 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide is sourced from PubChem (CID 15978874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).