1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone

C14H23N3OS — CID 106045404

IUPAC1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone
SMILESCc1nc(CCNCC(=O)N2CCCCCC2)cs1
InChIInChI=1S/C14H23N3OS/c1-12-16-13(11-19-12)6-7-15-10-14(18)17-8-4-2-3-5-9-17/h11,15H,2-10H2,1H3
InChIKeyDCWXXNBHLLSZDG-UHFFFAOYSA-N
MW281.42 g/mol
LogP1.99
Rot. Bonds5

About 1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone

1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone (PubChem CID 106045404) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone
PubChem CID106045404
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone
SMILESCc1nc(CCNCC(=O)N2CCCCCC2)cs1
InChIInChI=1S/C14H23N3OS/c1-12-16-13(11-19-12)6-7-15-10-14(18)17-8-4-2-3-5-9-17/h11,15H,2-10H2,1H3
InChIKeyDCWXXNBHLLSZDG-UHFFFAOYSA-N
XLogP1.99
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-N-pentan-2-ylacetamide
CID 106045094
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 106045268
2,2-difluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 106045224
2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propanoic acid
CID 106035939
2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 60760021
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-piperidin-1-ylethanone
CID 115586605
N-(4-bromophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]acetamide
CID 106045402
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea
CID 95131912
3-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 91842742
methyl 3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propanoate
CID 106035988
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]butanoic acid
CID 106036222

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone (CID 106045404) is 1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone is Cc1nc(CCNCC(=O)N2CCCCCC2)cs1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone?
The InChIKey is DCWXXNBHLLSZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-12-16-13(11-19-12)6-7-15-10-14(18)17-8-4-2-3-5-9-17/h11,15H,2-10H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone?
1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone has a molecular weight of 281.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone is sourced from PubChem (CID 106045404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).