1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C13H18N6OS — CID 48504627

IUPAC1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCN(c2nccs2)CC1)n1cncn1
InChIInChI=1S/C13H18N6OS/c1-11(19-10-14-9-16-19)12(20)17-4-2-5-18(7-6-17)13-15-3-8-21-13/h3,8-11H,2,4-7H2,1H3
InChIKeyUECBFUAAFMEUMZ-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.03
Rot. Bonds3

About 1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 48504627) has the molecular formula C13H18N6OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID48504627
Molecular FormulaC13H18N6OS
Molecular Weight306.39 g/mol
Exact Mass306.13
IUPAC Name1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCN(c2nccs2)CC1)n1cncn1
InChIInChI=1S/C13H18N6OS/c1-11(19-10-14-9-16-19)12(20)17-4-2-5-18(7-6-17)13-15-3-8-21-13/h3,8-11H,2,4-7H2,1H3
InChIKeyUECBFUAAFMEUMZ-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044390
3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120503344
(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
CID 119863994
2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 94128284
(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 56820106
2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 24708603
2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824808
2-[1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 23739700
N-[1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]acetamide
CID 24645578
2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
2-(propan-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60841085
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 34950568

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 48504627) is 1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is CC(C(=O)N1CCCN(c2nccs2)CC1)n1cncn1.
What is the InChIKey of 1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is UECBFUAAFMEUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6OS/c1-11(19-10-14-9-16-19)12(20)17-4-2-5-18(7-6-17)13-15-3-8-21-13/h3,8-11H,2,4-7H2,1H3.
What are the key properties of 1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 306.39 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 48504627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).