N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide

C25H33N5O3 — CID 157036237

IUPACN-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCN(Cc3ccon3)CC2)c(N2CCCCCC2)c1)C1CC1
InChIInChI=1S/C25H33N5O3/c31-24(19-5-6-19)26-20-7-8-22(23(17-20)29-10-3-1-2-4-11-29)25(32)30-14-12-28(13-15-30)18-21-9-16-33-27-21/h7-9,16-17,19H,1-6,10-15,18H2,(H,26,31)
InChIKeyJLBKDWJZLAMRDR-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.36
Rot. Bonds6

About N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide

N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide (PubChem CID 157036237) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
PubChem CID157036237
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC NameN-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCN(Cc3ccon3)CC2)c(N2CCCCCC2)c1)C1CC1
InChIInChI=1S/C25H33N5O3/c31-24(19-5-6-19)26-20-7-8-22(23(17-20)29-10-3-1-2-4-11-29)25(32)30-14-12-28(13-15-30)18-21-9-16-33-27-21/h7-9,16-17,19H,1-6,10-15,18H2,(H,26,31)
InChIKeyJLBKDWJZLAMRDR-UHFFFAOYSA-N
XLogP3.36
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(azepan-1-yl)-4-(piperidine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 53146022
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate
CID 157036231
N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036100
N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 42751185
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 42678524
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 42678411
N-[3-(azepan-1-yl)-4-[2-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 157036289
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]cyclopropanecarboxamide
CID 83290450
N-[4-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160660
1-(1,2-oxazol-3-ylmethyl)-N-(3-pyrazol-1-ylphenyl)piperidine-3-carboxamide
CID 45193960
1-(1,2-oxazol-3-ylmethyl)-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide
CID 42519623
N-(3-chloro-4-piperidin-1-ylphenyl)-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 55884883

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide (CID 157036237) is N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide is O=C(Nc1ccc(C(=O)N2CCN(Cc3ccon3)CC2)c(N2CCCCCC2)c1)C1CC1.
What is the InChIKey of N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide?
The InChIKey is JLBKDWJZLAMRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c31-24(19-5-6-19)26-20-7-8-22(23(17-20)29-10-3-1-2-4-11-29)25(32)30-14-12-28(13-15-30)18-21-9-16-33-27-21/h7-9,16-17,19H,1-6,10-15,18H2,(H,26,31).
What are the key properties of N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide?
N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide has a molecular weight of 451.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 157036237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).