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

C17H27N3O2S — CID 56802178

IUPAC2-(cyclopropylmethoxy)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCCc1nc(CN2CCCN(C(=O)COCC3CC3)CC2)cs1
InChIInChI=1S/C17H27N3O2S/c1-2-16-18-15(13-23-16)10-19-6-3-7-20(9-8-19)17(21)12-22-11-14-4-5-14/h13-14H,2-12H2,1H3
InChIKeyKGPJIZJCGKKIQP-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.17
Rot. Bonds7

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

2-(cyclopropylmethoxy)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 56802178) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID56802178
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name2-(cyclopropylmethoxy)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCCc1nc(CN2CCCN(C(=O)COCC3CC3)CC2)cs1
InChIInChI=1S/C17H27N3O2S/c1-2-16-18-15(13-23-16)10-19-6-3-7-20(9-8-19)17(21)12-22-11-14-4-5-14/h13-14H,2-12H2,1H3
InChIKeyKGPJIZJCGKKIQP-UHFFFAOYSA-N
XLogP2.17
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(cyclopropylmethoxy)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-(Cyclopropylmethoxy)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 53595546
2-(Cyclopropylmethoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 53599655
3-Ethoxy-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 53604948
1-[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
CID 53605537
1-[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-4-methoxybutan-1-one
CID 53615417
2-(Cyclopropylmethoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 53620257
1-[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-propan-2-yloxypropan-1-one
CID 53622383
1-[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-propoxyethanone
CID 53623412
1-[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 53623415
2-Ethoxy-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 53623439
1-[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methoxybutan-1-one
CID 53624999
1-[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one
CID 56802181

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(cyclopropylmethoxy)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 56802178) is 2-(cyclopropylmethoxy)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(cyclopropylmethoxy)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(cyclopropylmethoxy)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone is CCc1nc(CN2CCCN(C(=O)COCC3CC3)CC2)cs1.
What is the InChIKey of 2-(cyclopropylmethoxy)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is KGPJIZJCGKKIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-2-16-18-15(13-23-16)10-19-6-3-7-20(9-8-19)17(21)12-22-11-14-4-5-14/h13-14H,2-12H2,1H3.
What are the key properties of 2-(cyclopropylmethoxy)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
2-(cyclopropylmethoxy)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 337.49 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 56802178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).