4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile

C24H27N3O3S — CID 90874745

IUPAC4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C24H27N3O3S/c1-18-2-5-22(16-23(18)26-12-14-31(29,30)15-13-26)24(28)27-10-8-21(9-11-27)20-6-3-19(17-25)4-7-20/h2-7,16,21H,8-15H2,1H3
InChIKeyGXZPBXADNPVDER-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.12
Rot. Bonds3

About 4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile

4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile (PubChem CID 90874745) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
PubChem CID90874745
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C24H27N3O3S/c1-18-2-5-22(16-23(18)26-12-14-31(29,30)15-13-26)24(28)27-10-8-21(9-11-27)20-6-3-19(17-25)4-7-20/h2-7,16,21H,8-15H2,1H3
InChIKeyGXZPBXADNPVDER-UHFFFAOYSA-N
XLogP3.12
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615
3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 162219922
4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile
CID 159475026
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]benzenesulfonamide
CID 25153989
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872
3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea
CID 69168670
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
CID 25128972
4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 176753146

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile (CID 90874745) is 4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is GXZPBXADNPVDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-18-2-5-22(16-23(18)26-12-14-31(29,30)15-13-26)24(28)27-10-8-21(9-11-27)20-6-3-19(17-25)4-7-20/h2-7,16,21H,8-15H2,1H3.
What are the key properties of 4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 437.57 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 90874745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).