(4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone

C17H22N4OS — CID 95582279

IUPAC(4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ncsc1C(=O)N1CCCN([C@H](C)c2cccnc2)CC1
InChIInChI=1S/C17H22N4OS/c1-13-16(23-12-19-13)17(22)21-8-4-7-20(9-10-21)14(2)15-5-3-6-18-11-15/h3,5-6,11-12,14H,4,7-10H2,1-2H3/t14-/m1/s1
InChIKeyLSUODPIZZVSJBT-CQSZACIVSA-N
MW330.46 g/mol
LogP2.76
Rot. Bonds3

About (4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone

(4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone (PubChem CID 95582279) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone
PubChem CID95582279
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ncsc1C(=O)N1CCCN([C@H](C)c2cccnc2)CC1
InChIInChI=1S/C17H22N4OS/c1-13-16(23-12-19-13)17(22)21-8-4-7-20(9-10-21)14(2)15-5-3-6-18-11-15/h3,5-6,11-12,14H,4,7-10H2,1-2H3/t14-/m1/s1
InChIKeyLSUODPIZZVSJBT-CQSZACIVSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]propan-1-one
CID 87038067
furan-3-yl-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone
CID 60548232
(4-chloro-2-pyridinyl)-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]methanone
CID 95628023
4-[(1R)-1-pyridin-3-ylethyl]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxamide
CID 96549824
(1-aminocyclopropyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119903305
4-[4-(1-pyridin-3-ylethyl)piperazine-1-carbonyl]benzonitrile
CID 56790884
(2R)-2-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]propanoic acid
CID 124512132
(3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119903343
(2,3-dimethyl-1H-indol-5-yl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone
CID 136525932
[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95601881
(1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119903354
(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854807

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone (CID 95582279) is (4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone is Cc1ncsc1C(=O)N1CCCN([C@H](C)c2cccnc2)CC1.
What is the InChIKey of (4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is LSUODPIZZVSJBT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-13-16(23-12-19-13)17(22)21-8-4-7-20(9-10-21)14(2)15-5-3-6-18-11-15/h3,5-6,11-12,14H,4,7-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone?
(4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 330.46 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-thiazol-5-yl)-[4-[(1R)-1-pyridin-3-ylethyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95582279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).