4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

C17H22N4O3 — CID 110813679

IUPAC4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(C(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C17H22N4O3/c1-12(2)19-17(23)21-7-3-6-20(8-9-21)16(22)13-4-5-14-15(10-13)24-11-18-14/h4-5,10-12H,3,6-9H2,1-2H3,(H,19,23)
InChIKeyQEDQDOIQGGNFQJ-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.09
Rot. Bonds2

About 4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 110813679) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID110813679
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(C(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C17H22N4O3/c1-12(2)19-17(23)21-7-3-6-20(8-9-21)16(22)13-4-5-14-15(10-13)24-11-18-14/h4-5,10-12H,3,6-9H2,1-2H3,(H,19,23)
InChIKeyQEDQDOIQGGNFQJ-UHFFFAOYSA-N
XLogP2.09
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813680
1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110808019
[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-cyclobutylmethanone
CID 110803826
4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813696
methyl 4-(1,3-benzoxazole-5-carbonyl)piperazine-1-carboxylate
CID 110399443
1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110802742
1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802576
4-(1-methyl-2-oxo-3H-indole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813511
ethyl 1-(1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
CID 110765068
4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813413
[4-(1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 110399432
4-(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812476

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 110813679) is 4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is CC(C)NC(=O)N1CCCN(C(=O)c2ccc3ncoc3c2)CC1.
What is the InChIKey of 4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is QEDQDOIQGGNFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12(2)19-17(23)21-7-3-6-20(8-9-21)16(22)13-4-5-14-15(10-13)24-11-18-14/h4-5,10-12H,3,6-9H2,1-2H3,(H,19,23).
What are the key properties of 4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).