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

C16H22N6O2S — CID 135104698

IUPAC1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESCc1nc(CC(=O)N2CCCN(C(=O)CCn3cnnc3)CC2)cs1
InChIInChI=1S/C16H22N6O2S/c1-13-19-14(10-25-13)9-16(24)22-5-2-4-21(7-8-22)15(23)3-6-20-11-17-18-12-20/h10-12H,2-9H2,1H3
InChIKeyLYUIWAOBNJCBEZ-UHFFFAOYSA-N
MW362.46 g/mol
LogP0.74
Rot. Bonds5

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

1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (PubChem CID 135104698) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
PubChem CID135104698
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESCc1nc(CC(=O)N2CCCN(C(=O)CCn3cnnc3)CC2)cs1
InChIInChI=1S/C16H22N6O2S/c1-13-19-14(10-25-13)9-16(24)22-5-2-4-21(7-8-22)15(23)3-6-20-11-17-18-12-20/h10-12H,2-9H2,1H3
InChIKeyLYUIWAOBNJCBEZ-UHFFFAOYSA-N
XLogP0.74
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclopentyl-1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]propan-1-one
CID 134020946
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 95895868
1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 137342741
2-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78803722
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 30778210
4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118847
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 94180394
3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134703052
(6R)-1-methyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepane-6-carboxamide
CID 124943372
2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-(piperidine-1-carbonyl)morpholin-4-yl]ethanone
CID 92632934
1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 162638653
3-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 54875385

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (CID 135104698) is 1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is Cc1nc(CC(=O)N2CCCN(C(=O)CCn3cnnc3)CC2)cs1.
What is the InChIKey of 1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The InChIKey is LYUIWAOBNJCBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-13-19-14(10-25-13)9-16(24)22-5-2-4-21(7-8-22)15(23)3-6-20-11-17-18-12-20/h10-12H,2-9H2,1H3.
What are the key properties of 1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 362.46 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 135104698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).