N-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide

C21H25N3O3S — CID 169411706

IUPACN-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide
SMILESO=C(NCC1CC1)C1COCCN(C(=O)Cc2csc(-c3ccccc3)n2)C1
InChIInChI=1S/C21H25N3O3S/c25-19(10-18-14-28-21(23-18)16-4-2-1-3-5-16)24-8-9-27-13-17(12-24)20(26)22-11-15-6-7-15/h1-5,14-15,17H,6-13H2,(H,22,26)
InChIKeyWIIQGFIRXZZQJN-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.35
Rot. Bonds6

About N-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide

N-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide (PubChem CID 169411706) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide
PubChem CID169411706
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide
SMILESO=C(NCC1CC1)C1COCCN(C(=O)Cc2csc(-c3ccccc3)n2)C1
InChIInChI=1S/C21H25N3O3S/c25-19(10-18-14-28-21(23-18)16-4-2-1-3-5-16)24-8-9-27-13-17(12-24)20(26)22-11-15-6-7-15/h1-5,14-15,17H,6-13H2,(H,22,26)
InChIKeyWIIQGFIRXZZQJN-UHFFFAOYSA-N
XLogP2.35
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-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

(3S)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 29136377
1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 155494152
1-(4-benzylpiperidin-1-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 39081188
N-(5-methyl-1,2-oxazol-3-yl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-4-carboxamide
CID 39701534
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 110618207
N,N-dimethyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-4-carboxamide
CID 78779340
2-(2-phenyl-1,3-thiazol-4-yl)-1-piperazin-1-ylethanone
CID 39286705
(2R)-4-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 124704017
ethyl (3R)-3-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 51653163
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 131934429
(3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 124683151
1-(2-phenylmorpholin-4-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134040035

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide (CID 169411706) is N-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide is O=C(NCC1CC1)C1COCCN(C(=O)Cc2csc(-c3ccccc3)n2)C1.
What is the InChIKey of N-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide?
The InChIKey is WIIQGFIRXZZQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-19(10-18-14-28-21(23-18)16-4-2-1-3-5-16)24-8-9-27-13-17(12-24)20(26)22-11-15-6-7-15/h1-5,14-15,17H,6-13H2,(H,22,26).
What are the key properties of N-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide?
N-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepane-6-carboxamide is sourced from PubChem (CID 169411706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).