(3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide

C19H21N5O3 — CID 95086096

IUPAC(3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
SMILESCn1c(N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H21N5O3/c1-22-16(10-17(25)23(2)19(22)27)24-8-4-6-14(12-24)18(26)21-15-7-3-5-13(9-15)11-20/h3,5,7,9-10,14H,4,6,8,12H2,1-2H3,(H,21,26)/t14-/m0/s1
InChIKeyHQLFMTDPYHINRK-AWEZNQCLSA-N
MW367.41 g/mol
LogP0.81
Rot. Bonds3

About (3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide

(3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 95086096) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID95086096
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name(3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
SMILESCn1c(N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H21N5O3/c1-22-16(10-17(25)23(2)19(22)27)24-8-4-6-14(12-24)18(26)21-15-7-3-5-13(9-15)11-20/h3,5,7,9-10,14H,4,6,8,12H2,1-2H3,(H,21,26)/t14-/m0/s1
InChIKeyHQLFMTDPYHINRK-AWEZNQCLSA-N
XLogP0.81
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-phenylpiperidine-3-carboxamide
CID 53107443
N-(3-cyanophenyl)-1-methylpiperidine-3-carboxamide
CID 110864808
(3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 93070805
1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 46381335
(3R)-N-(3-cyanophenyl)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92877191
(3R)-N-[(4-chlorophenyl)methyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 95086121
N-(3,4-dimethylphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 53107376
(3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 93062627
N-(3-cyanophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51271965
(3S)-1-(4-chlorobenzoyl)-N-(3-cyanophenyl)piperidine-3-carboxamide
CID 9110672
benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate
CID 110678535
(3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125047723

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide (CID 95086096) is (3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide is Cn1c(N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc(=O)n(C)c1=O.
What is the InChIKey of (3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is HQLFMTDPYHINRK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-22-16(10-17(25)23(2)19(22)27)24-8-4-6-14(12-24)18(26)21-15-7-3-5-13(9-15)11-20/h3,5,7,9-10,14H,4,6,8,12H2,1-2H3,(H,21,26)/t14-/m0/s1.
What are the key properties of (3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide?
(3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-cyanophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95086096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).