1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide

C18H22ClN3OS — CID 155952897

IUPAC1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide
SMILESCC1(C(=O)NCC2CSC2)CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C18H22ClN3OS/c1-18(17(23)21-10-13-11-24-12-13)4-6-22(7-5-18)16-3-2-15(19)8-14(16)9-20/h2-3,8,13H,4-7,10-12H2,1H3,(H,21,23)
InChIKeyICJKTQVNEDIJHU-UHFFFAOYSA-N
MW363.91 g/mol
LogP3.30
Rot. Bonds4

About 1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide

1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 155952897) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is 1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide
PubChem CID155952897
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide
SMILESCC1(C(=O)NCC2CSC2)CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C18H22ClN3OS/c1-18(17(23)21-10-13-11-24-12-13)4-6-22(7-5-18)16-3-2-15(19)8-14(16)9-20/h2-3,8,13H,4-7,10-12H2,1H3,(H,21,23)
InChIKeyICJKTQVNEDIJHU-UHFFFAOYSA-N
XLogP3.30
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide (CID 155952897) is 1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide is CC1(C(=O)NCC2CSC2)CCN(c2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide?
The InChIKey is ICJKTQVNEDIJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-18(17(23)21-10-13-11-24-12-13)4-6-22(7-5-18)16-3-2-15(19)8-14(16)9-20/h2-3,8,13H,4-7,10-12H2,1H3,(H,21,23).
What are the key properties of 1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide?
1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 363.91 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 155952897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).