[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone

C12H19N3O2S — CID 114031253

IUPAC[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCN(CCO)CC2)s1
InChIInChI=1S/C12H19N3O2S/c1-10-13-9-11(18-10)12(17)15-4-2-3-14(5-6-15)7-8-16/h9,16H,2-8H2,1H3
InChIKeyWNQPPXGRVKSNNT-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.59
Rot. Bonds3

About [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone

[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 114031253) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
PubChem CID114031253
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCN(CCO)CC2)s1
InChIInChI=1S/C12H19N3O2S/c1-10-13-9-11(18-10)12(17)15-4-2-3-14(5-6-15)7-8-16/h9,16H,2-8H2,1H3
InChIKeyWNQPPXGRVKSNNT-UHFFFAOYSA-N
XLogP0.59
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-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

1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308320
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63309923
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
[2-(furan-2-yl)-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 71878575
(5-amino-1H-pyrazol-4-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107224095
[4-(methylamino)piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 119563984
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
(2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107962375
(5-ethylthiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43416286
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110854116
(2,5-dimethylfuran-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308395
[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95873225

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone (CID 114031253) is [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone is Cc1ncc(C(=O)N2CCCN(CCO)CC2)s1.
What is the InChIKey of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is WNQPPXGRVKSNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-10-13-9-11(18-10)12(17)15-4-2-3-14(5-6-15)7-8-16/h9,16H,2-8H2,1H3.
What are the key properties of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 269.37 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 114031253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).