N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide

C18H24N4OS — CID 48508752

IUPACN-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESCC(CNC(=O)N1CCCN(c2nccs2)CC1)c1ccccc1
InChIInChI=1S/C18H24N4OS/c1-15(16-6-3-2-4-7-16)14-20-17(23)21-9-5-10-22(12-11-21)18-19-8-13-24-18/h2-4,6-8,13,15H,5,9-12,14H2,1H3,(H,20,23)
InChIKeyNNFOXFQWHKXUQJ-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.17
Rot. Bonds4

About N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide

N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 48508752) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID48508752
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC NameN-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESCC(CNC(=O)N1CCCN(c2nccs2)CC1)c1ccccc1
InChIInChI=1S/C18H24N4OS/c1-15(16-6-3-2-4-7-16)14-20-17(23)21-9-5-10-22(12-11-21)18-19-8-13-24-18/h2-4,6-8,13,15H,5,9-12,14H2,1H3,(H,20,23)
InChIKeyNNFOXFQWHKXUQJ-UHFFFAOYSA-N
XLogP3.17
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 119953404
2-hydroxy-2-phenyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 111432215
N-[[2-(propan-2-yloxymethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 51113317
4-(cyclobutanecarbonyl)-N-(2-phenylpropyl)piperazine-1-carboxamide
CID 119068329
N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
CID 52763089
4-(cyclopropanecarbonyl)-N-[2-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-1-carboxamide
CID 91661725
(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 95151195
2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119863941
4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide
CID 86876623
2-(propan-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60841085
1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104592009
(3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104591978

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide (CID 48508752) is N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide is CC(CNC(=O)N1CCCN(c2nccs2)CC1)c1ccccc1.
What is the InChIKey of N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is NNFOXFQWHKXUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-15(16-6-3-2-4-7-16)14-20-17(23)21-9-5-10-22(12-11-21)18-19-8-13-24-18/h2-4,6-8,13,15H,5,9-12,14H2,1H3,(H,20,23).
What are the key properties of N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 48508752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).