(3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide

C19H25N5O2 — CID 97144260

IUPAC(3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide
SMILESN#Cc1cccc(CN2CCN(C(=O)[C@H]3CCCN(C(N)=O)C3)CC2)c1
InChIInChI=1S/C19H25N5O2/c20-12-15-3-1-4-16(11-15)13-22-7-9-23(10-8-22)18(25)17-5-2-6-24(14-17)19(21)26/h1,3-4,11,17H,2,5-10,13-14H2,(H2,21,26)/t17-/m0/s1
InChIKeyVHCCLQDZAWOVBX-KRWDZBQOSA-N
MW355.44 g/mol
LogP0.99
Rot. Bonds3

About (3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide

(3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide (PubChem CID 97144260) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide
PubChem CID97144260
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name(3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide
SMILESN#Cc1cccc(CN2CCN(C(=O)[C@H]3CCCN(C(N)=O)C3)CC2)c1
InChIInChI=1S/C19H25N5O2/c20-12-15-3-1-4-16(11-15)13-22-7-9-23(10-8-22)18(25)17-5-2-6-24(14-17)19(21)26/h1,3-4,11,17H,2,5-10,13-14H2,(H2,21,26)/t17-/m0/s1
InChIKeyVHCCLQDZAWOVBX-KRWDZBQOSA-N
XLogP0.99
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
1-[[3-[[(3-cyanophenyl)methylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119125792
4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 95402096
N-[[(3S)-1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]cyclohexanecarboxamide
CID 95230202
N-[[(3R)-1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]cyclohexanecarboxamide
CID 95230201
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
CID 77083170
[1-[(3-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2931967
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
N-[[(3R)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 95211193
cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23969373
1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9474993

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide (CID 97144260) is (3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide is N#Cc1cccc(CN2CCN(C(=O)[C@H]3CCCN(C(N)=O)C3)CC2)c1.
What is the InChIKey of (3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide?
The InChIKey is VHCCLQDZAWOVBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N5O2/c20-12-15-3-1-4-16(11-15)13-22-7-9-23(10-8-22)18(25)17-5-2-6-24(14-17)19(21)26/h1,3-4,11,17H,2,5-10,13-14H2,(H2,21,26)/t17-/m0/s1.
What are the key properties of (3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide?
(3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide is sourced from PubChem (CID 97144260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).