1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C13H18N6OS — CID 56819122

IUPAC1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1csc(N2CCCN(C(=O)Cn3cncn3)CC2)n1
InChIInChI=1S/C13H18N6OS/c1-11-8-21-13(16-11)18-4-2-3-17(5-6-18)12(20)7-19-10-14-9-15-19/h8-10H,2-7H2,1H3
InChIKeyPGXZCYUUXWLSTB-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.78
Rot. Bonds3

About 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 56819122) has the molecular formula C13H18N6OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID56819122
Molecular FormulaC13H18N6OS
Molecular Weight306.39 g/mol
Exact Mass306.13
IUPAC Name1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1csc(N2CCCN(C(=O)Cn3cncn3)CC2)n1
InChIInChI=1S/C13H18N6OS/c1-11-8-21-13(16-11)18-4-2-3-17(5-6-18)12(20)7-19-10-14-9-15-19/h8-10H,2-7H2,1H3
InChIKeyPGXZCYUUXWLSTB-UHFFFAOYSA-N
XLogP0.78
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-Methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 37845262
1-[4-(4-Methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 53506599
3-Methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
CID 53509924
3-Methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
CID 53509958
2-Imidazol-1-yl-1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 53522405
N-methyl-N-[4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 53589778
N-ethyl-N-[4-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 53609870
3-Methyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
CID 53610067
1-[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 53614124
N-methyl-N-[4-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 53616641
N-ethyl-N-[4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 56802704
3-Methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
CID 56817804

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 56819122) is 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is Cc1csc(N2CCCN(C(=O)Cn3cncn3)CC2)n1.
What is the InChIKey of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is PGXZCYUUXWLSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6OS/c1-11-8-21-13(16-11)18-4-2-3-17(5-6-18)12(20)7-19-10-14-9-15-19/h8-10H,2-7H2,1H3.
What are the key properties of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 306.39 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 56819122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).