2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C14H23N3O2S — CID 82227570

IUPAC2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(CCN2CCCNCC2)sc1C(=O)O
InChIInChI=1S/C14H23N3O2S/c1-10(2)12-13(14(18)19)20-11(16-12)4-8-17-7-3-5-15-6-9-17/h10,15H,3-9H2,1-2H3,(H,18,19)
InChIKeyQFYDIDGDXGYSGW-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.80
Rot. Bonds5

About 2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 82227570) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID82227570
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(CCN2CCCNCC2)sc1C(=O)O
InChIInChI=1S/C14H23N3O2S/c1-10(2)12-13(14(18)19)20-11(16-12)4-8-17-7-3-5-15-6-9-17/h10,15H,3-9H2,1-2H3,(H,18,19)
InChIKeyQFYDIDGDXGYSGW-UHFFFAOYSA-N
XLogP1.80
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid 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-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82227716
2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227659
2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629859
4-butyl-2-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid
CID 82227551
2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359771
1-[4-propan-2-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]ethanamine
CID 82435434
1-[4-tert-butyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]ethanone
CID 82439543
2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile
CID 82435508
4-methyl-N-(3-methylbutyl)-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 110386501
2-[2-(2-morpholin-4-ylethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82435498
N-[2-(1,4-diazepan-1-yl)ethyl]acetamide
CID 43162540
N-benzyl-4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 110386459

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 82227570) is 2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(CCN2CCCNCC2)sc1C(=O)O.
What is the InChIKey of 2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is QFYDIDGDXGYSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-10(2)12-13(14(18)19)20-11(16-12)4-8-17-7-3-5-15-6-9-17/h10,15H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 297.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).