N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide

C24H29N5O2 — CID 1065125

IUPACN-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1cc(NC(=O)Nc2cccc(C#N)c2)ccc1N1CCCCC1
InChIInChI=1S/C24H29N5O2/c1-3-17(2)26-23(30)21-15-20(10-11-22(21)29-12-5-4-6-13-29)28-24(31)27-19-9-7-8-18(14-19)16-25/h7-11,14-15,17H,3-6,12-13H2,1-2H3,(H,26,30)(H2,27,28,31)/t17-/m0/s1
InChIKeyILOYHJPXTIUCDQ-KRWDZBQOSA-N
MW419.53 g/mol
LogP4.72
Rot. Bonds6

About N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide

N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide (PubChem CID 1065125) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
PubChem CID1065125
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC NameN-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1cc(NC(=O)Nc2cccc(C#N)c2)ccc1N1CCCCC1
InChIInChI=1S/C24H29N5O2/c1-3-17(2)26-23(30)21-15-20(10-11-22(21)29-12-5-4-6-13-29)28-24(31)27-19-9-7-8-18(14-19)16-25/h7-11,14-15,17H,3-6,12-13H2,1-2H3,(H,26,30)(H2,27,28,31)/t17-/m0/s1
InChIKeyILOYHJPXTIUCDQ-KRWDZBQOSA-N
XLogP4.72
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-butan-2-yl]-5-[(3-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065110
N-[(2S)-butan-2-yl]-5-[(3-fluorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065117
N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065276
N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3707100
N-[(2R)-butan-2-yl]-5-[(2-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065146
N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756297
N-butan-2-yl-5-[(2-methoxyphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 4992551
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
N-[(2R)-butan-2-yl]-5-(2,2-dimethylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 7129874
5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide
CID 1065281
N-butan-2-yl-5-[(3-methoxybenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3430014
N-butan-2-yl-5-(cyclohexanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 4036927

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide (CID 1065125) is N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide is CC[C@H](C)NC(=O)c1cc(NC(=O)Nc2cccc(C#N)c2)ccc1N1CCCCC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide?
The InChIKey is ILOYHJPXTIUCDQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-3-17(2)26-23(30)21-15-20(10-11-22(21)29-12-5-4-6-13-29)28-24(31)27-19-9-7-8-18(14-19)16-25/h7-11,14-15,17H,3-6,12-13H2,1-2H3,(H,26,30)(H2,27,28,31)/t17-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide?
N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide has a molecular weight of 419.53 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 1065125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).