N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide

C25H29N3O4 — CID 42949468

IUPACN-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3cccc(NC(=O)C4CCCO4)c3)CC2)c1
InChIInChI=1S/C25H29N3O4/c1-18-6-2-7-19(16-18)24(30)27-11-5-12-28(14-13-27)25(31)20-8-3-9-21(17-20)26-23(29)22-10-4-15-32-22/h2-3,6-9,16-17,22H,4-5,10-15H2,1H3,(H,26,29)
InChIKeyGGTIWLWDUIKOAZ-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.10
Rot. Bonds4

About N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide

N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide (PubChem CID 42949468) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide
PubChem CID42949468
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3cccc(NC(=O)C4CCCO4)c3)CC2)c1
InChIInChI=1S/C25H29N3O4/c1-18-6-2-7-19(16-18)24(30)27-11-5-12-28(14-13-27)25(31)20-8-3-9-21(17-20)26-23(29)22-10-4-15-32-22/h2-3,6-9,16-17,22H,4-5,10-15H2,1H3,(H,26,29)
InChIKeyGGTIWLWDUIKOAZ-UHFFFAOYSA-N
XLogP3.10
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(piperazine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 119403640
(2S)-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 32678870
N-[3-(piperazine-1-carbonyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 119403639
N-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 45179359
(2R)-N-[3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 95775139
N-[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 46559932
N-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 46419124
N-[3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]acetamide
CID 55347361
(2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 52514050
(2S)-N-[3-[(3S)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 124814920
(2R)-N-[3-[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 99808923
N-[3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 43074897

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide (CID 42949468) is N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide is Cc1cccc(C(=O)N2CCCN(C(=O)c3cccc(NC(=O)C4CCCO4)c3)CC2)c1.
What is the InChIKey of N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide?
The InChIKey is GGTIWLWDUIKOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-18-6-2-7-19(16-18)24(30)27-11-5-12-28(14-13-27)25(31)20-8-3-9-21(17-20)26-23(29)22-10-4-15-32-22/h2-3,6-9,16-17,22H,4-5,10-15H2,1H3,(H,26,29).
What are the key properties of N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide?
N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 42949468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).