N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide

C26H33N5O2 — CID 157036100

IUPACN-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCN(c3cccnc3)CC2)c(N2CCCCCC2)c1)C1CC1
InChIInChI=1S/C26H33N5O2/c32-25(20-7-8-20)28-21-9-10-23(24(18-21)30-12-3-1-2-4-13-30)26(33)31-16-14-29(15-17-31)22-6-5-11-27-19-22/h5-6,9-11,18-20H,1-4,7-8,12-17H2,(H,28,32)
InChIKeyOTUCEIZVEIQRMG-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.77
Rot. Bonds5

About N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide

N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide (PubChem CID 157036100) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
PubChem CID157036100
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC NameN-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCN(c3cccnc3)CC2)c(N2CCCCCC2)c1)C1CC1
InChIInChI=1S/C26H33N5O2/c32-25(20-7-8-20)28-21-9-10-23(24(18-21)30-12-3-1-2-4-13-30)26(33)31-16-14-29(15-17-31)22-6-5-11-27-19-22/h5-6,9-11,18-20H,1-4,7-8,12-17H2,(H,28,32)
InChIKeyOTUCEIZVEIQRMG-UHFFFAOYSA-N
XLogP3.77
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 42751185
N-(4-piperidin-1-ylphenyl)-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
CID 37070969
N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 157036237
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-[4-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160660
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-pyridin-2-ylpiperazine-1-carboxylate
CID 157036076
N-[3-(azepan-1-yl)-4-(4-methyl-2-pyridin-2-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036238
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]cyclopropanecarboxamide
CID 83290450
N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036127

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide (CID 157036100) is N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide is O=C(Nc1ccc(C(=O)N2CCN(c3cccnc3)CC2)c(N2CCCCCC2)c1)C1CC1.
What is the InChIKey of N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide?
The InChIKey is OTUCEIZVEIQRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c32-25(20-7-8-20)28-21-9-10-23(24(18-21)30-12-3-1-2-4-13-30)26(33)31-16-14-29(15-17-31)22-6-5-11-27-19-22/h5-6,9-11,18-20H,1-4,7-8,12-17H2,(H,28,32).
What are the key properties of N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide?
N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide has a molecular weight of 447.58 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 157036100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).