N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

C13H19N7OS — CID 71892955

IUPACN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(c2nccs2)CC1)c1nncn1C
InChIInChI=1S/C13H19N7OS/c1-10(11-17-15-9-18(11)2)16-12(21)19-4-6-20(7-5-19)13-14-3-8-22-13/h3,8-10H,4-7H2,1-2H3,(H,16,21)
InChIKeyOIMRKIRDPDNGMQ-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.86
Rot. Bonds3

About N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide (PubChem CID 71892955) has the molecular formula C13H19N7OS and a molecular weight of 321.41 g/mol. Its IUPAC name is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
PubChem CID71892955
Molecular FormulaC13H19N7OS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(c2nccs2)CC1)c1nncn1C
InChIInChI=1S/C13H19N7OS/c1-10(11-17-15-9-18(11)2)16-12(21)19-4-6-20(7-5-19)13-14-3-8-22-13/h3,8-10H,4-7H2,1-2H3,(H,16,21)
InChIKeyOIMRKIRDPDNGMQ-UHFFFAOYSA-N
XLogP0.86
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4,5-diethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6471089
2-{[5-methyl-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide
CID 6465140
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 51084713
2-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 56780048
1-[[1-(2-Methylpropyl)imidazol-2-yl]methyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea
CID 71869888
2-cyano-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide
CID 97381588
1-[4-(1,3-Thiazol-2-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 31121448
N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-(1,3-thiazol-2-ylmethyl)urea
CID 46995979
1-[(5-Cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(1,3-thiazol-2-yl)urea
CID 75455847
N-[1-(1,3-thiazol-2-yl)propyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
CID 91783783
(1S)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 97824557
3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 125438328

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide (CID 71892955) is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide is CC(NC(=O)N1CCN(c2nccs2)CC1)c1nncn1C.
What is the InChIKey of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The InChIKey is OIMRKIRDPDNGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS/c1-10(11-17-15-9-18(11)2)16-12(21)19-4-6-20(7-5-19)13-14-3-8-22-13/h3,8-10H,4-7H2,1-2H3,(H,16,21).
What are the key properties of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 321.41 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 71892955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).