4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide

C18H24N4O3 — CID 110813680

IUPAC4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C18H24N4O3/c1-18(2,3)20-17(24)22-8-4-7-21(9-10-22)16(23)13-5-6-14-15(11-13)25-12-19-14/h5-6,11-12H,4,7-10H2,1-3H3,(H,20,24)
InChIKeyIQPGXGRVQHXSIO-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.48
Rot. Bonds1

About 4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide

4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide (PubChem CID 110813680) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
PubChem CID110813680
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C18H24N4O3/c1-18(2,3)20-17(24)22-8-4-7-21(9-10-22)16(23)13-5-6-14-15(11-13)25-12-19-14/h5-6,11-12H,4,7-10H2,1-3H3,(H,20,24)
InChIKeyIQPGXGRVQHXSIO-UHFFFAOYSA-N
XLogP2.48
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813679
1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110808019
N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811531
[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-cyclobutylmethanone
CID 110803826
N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811477
4-(4-acetamidobenzoyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813341
N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813577
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
N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813237
[4-(1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-cyclopentylmethanone
CID 110399395

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide (CID 110813680) is 4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(C(=O)c2ccc3ncoc3c2)CC1.
What is the InChIKey of 4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
The InChIKey is IQPGXGRVQHXSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-18(2,3)20-17(24)22-8-4-7-21(9-10-22)16(23)13-5-6-14-15(11-13)25-12-19-14/h5-6,11-12H,4,7-10H2,1-3H3,(H,20,24).
What are the key properties of 4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 2.48, 1 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-tert-butyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).