3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide

C20H22N4OS — CID 163074715

IUPAC3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(=S)NN1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C20H22N4OS/c25-19(12-11-16-7-2-1-3-8-16)22-20(26)23-24-14-5-4-10-18(24)17-9-6-13-21-15-17/h1-3,6-9,11-13,15,18H,4-5,10,14H2,(H2,22,23,25,26)/t18-/m1/s1
InChIKeyCQKMBJHBZQCMMP-GOSISDBHSA-N
MW366.49 g/mol
LogP3.23
Rot. Bonds4

About 3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide

3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide (PubChem CID 163074715) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide
PubChem CID163074715
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(=S)NN1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C20H22N4OS/c25-19(12-11-16-7-2-1-3-8-16)22-20(26)23-24-14-5-4-10-18(24)17-9-6-13-21-15-17/h1-3,6-9,11-13,15,18H,4-5,10,14H2,(H2,22,23,25,26)/t18-/m1/s1
InChIKeyCQKMBJHBZQCMMP-GOSISDBHSA-N
XLogP3.23
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide (CID 163074715) is 3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide is O=C(C=Cc1ccccc1)NC(=S)NN1CCCC[C@@H]1c1cccnc1.
What is the InChIKey of 3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide?
The InChIKey is CQKMBJHBZQCMMP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N4OS/c25-19(12-11-16-7-2-1-3-8-16)22-20(26)23-24-14-5-4-10-18(24)17-9-6-13-21-15-17/h1-3,6-9,11-13,15,18H,4-5,10,14H2,(H2,22,23,25,26)/t18-/m1/s1.
What are the key properties of 3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide?
3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide has a molecular weight of 366.49 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 163074715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).