4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide

C20H25ClN4O3 — CID 86952489

IUPAC4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)c1cc(CNC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)on1
InChIInChI=1S/C20H25ClN4O3/c1-14(2)18-12-15(28-23-18)13-22-20(27)25-9-5-8-24(10-11-25)19(26)16-6-3-4-7-17(16)21/h3-4,6-7,12,14H,5,8-11,13H2,1-2H3,(H,22,27)
InChIKeyCMAYGHFYHKZJFG-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.51
Rot. Bonds4

About 4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide

4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 86952489) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID86952489
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)c1cc(CNC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)on1
InChIInChI=1S/C20H25ClN4O3/c1-14(2)18-12-15(28-23-18)13-22-20(27)25-9-5-8-24(10-11-25)19(26)16-6-3-4-7-17(16)21/h3-4,6-7,12,14H,5,8-11,13H2,1-2H3,(H,22,27)
InChIKeyCMAYGHFYHKZJFG-UHFFFAOYSA-N
XLogP3.51
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 86880037
1-ethyl-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584274
4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide
CID 86949607
4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811610
4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 86970487
N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 23881003
N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-methylpiperazine-1-carboxamide
CID 122569549
4-(2-fluoroanilino)-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboxamide
CID 126777276
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110365462
4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811718
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]urea
CID 111618886
(3S)-3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carboxamide
CID 97018836

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide (CID 86952489) is 4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide is CC(C)c1cc(CNC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)on1.
What is the InChIKey of 4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is CMAYGHFYHKZJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-14(2)18-12-15(28-23-18)13-22-20(27)25-9-5-8-24(10-11-25)19(26)16-6-3-4-7-17(16)21/h3-4,6-7,12,14H,5,8-11,13H2,1-2H3,(H,22,27).
What are the key properties of 4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide?
4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 404.90 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86952489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).