N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide

C24H36N6O — CID 166342711

IUPACN-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
SMILESCN1CCC(n2cc(NC(=O)N3CCCN(CCCc4ccccc4)CC3)cn2)CC1
InChIInChI=1S/C24H36N6O/c1-27-15-10-23(11-16-27)30-20-22(19-25-30)26-24(31)29-14-6-13-28(17-18-29)12-5-9-21-7-3-2-4-8-21/h2-4,7-8,19-20,23H,5-6,9-18H2,1H3,(H,26,31)
InChIKeyLTJIVKWPNSEFSW-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.32
Rot. Bonds6

About N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide

N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide (PubChem CID 166342711) has the molecular formula C24H36N6O and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
PubChem CID166342711
Molecular FormulaC24H36N6O
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC NameN-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
SMILESCN1CCC(n2cc(NC(=O)N3CCCN(CCCc4ccccc4)CC3)cn2)CC1
InChIInChI=1S/C24H36N6O/c1-27-15-10-23(11-16-27)30-20-22(19-25-30)26-24(31)29-14-6-13-28(17-18-29)12-5-9-21-7-3-2-4-8-21/h2-4,7-8,19-20,23H,5-6,9-18H2,1H3,(H,26,31)
InChIKeyLTJIVKWPNSEFSW-UHFFFAOYSA-N
XLogP3.32
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
CID 139008438
N-(4-chlorophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110115
4-(3-phenylpropyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113110107
N-(3,4-dimethylphenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110099
4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide
CID 122556951
N-[4-(diethylamino)phenyl]-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110145
1-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
CID 70763389
4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 43252424
N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]bicyclo[3.1.0]hexane-6-carboxamide
CID 167939021
N-(2-fluorophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110111
N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 167802741
4-(2-aminoethyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 43252398

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide (CID 166342711) is N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide is CN1CCC(n2cc(NC(=O)N3CCCN(CCCc4ccccc4)CC3)cn2)CC1.
What is the InChIKey of N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide?
The InChIKey is LTJIVKWPNSEFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O/c1-27-15-10-23(11-16-27)30-20-22(19-25-30)26-24(31)29-14-6-13-28(17-18-29)12-5-9-21-7-3-2-4-8-21/h2-4,7-8,19-20,23H,5-6,9-18H2,1H3,(H,26,31).
What are the key properties of N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide?
N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 166342711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).