4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide

C14H22N4O2S — CID 146075678

IUPAC4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)C(=O)N1CCCN(C(=O)NCc2nccs2)CC1
InChIInChI=1S/C14H22N4O2S/c1-11(2)13(19)17-5-3-6-18(8-7-17)14(20)16-10-12-15-4-9-21-12/h4,9,11H,3,5-8,10H2,1-2H3,(H,16,20)
InChIKeyBTTAEVZDWYKWMP-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.54
Rot. Bonds3

About 4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide

4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide (PubChem CID 146075678) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide
PubChem CID146075678
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)C(=O)N1CCCN(C(=O)NCc2nccs2)CC1
InChIInChI=1S/C14H22N4O2S/c1-11(2)13(19)17-5-3-6-18(8-7-17)14(20)16-10-12-15-4-9-21-12/h4,9,11H,3,5-8,10H2,1-2H3,(H,16,20)
InChIKeyBTTAEVZDWYKWMP-UHFFFAOYSA-N
XLogP1.54
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide 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

4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide
CID 138994396
3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid
CID 81047677
1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 54962570
4-ethyl-1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 63126930
4-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide
CID 138994397
(3S)-3-(methylsulfonylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide
CID 126431963
4-propyl-1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 63126929
4-(cyclopropanecarbonyl)-N-[2-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-1-carboxamide
CID 91661725
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575
(3S)-3-(morpholin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxamide
CID 96525579
N-ethyl-4-[3-(1,3-thiazol-2-yl)propanoyl]piperazine-1-carboxamide
CID 136524578
2-oxo-2-piperazin-1-yl-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 54962974

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide (CID 146075678) is 4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide is CC(C)C(=O)N1CCCN(C(=O)NCc2nccs2)CC1.
What is the InChIKey of 4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is BTTAEVZDWYKWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-11(2)13(19)17-5-3-6-18(8-7-17)14(20)16-10-12-15-4-9-21-12/h4,9,11H,3,5-8,10H2,1-2H3,(H,16,20).
What are the key properties of 4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide?
4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 310.42 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 146075678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).