N-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide

C32H37N3O3S — CID 3812424

IUPACN-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(C3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)CC2)c(OC)c1
InChIInChI=1S/C32H37N3O3S/c1-37-28-12-13-29(30(22-28)38-2)33-32(39)35-20-16-26(17-21-35)25-14-18-34(19-15-25)31(36)27-10-8-24(9-11-27)23-6-4-3-5-7-23/h3-13,22,25-26H,14-21H2,1-2H3,(H,33,39)
InChIKeyNXSKGOVJQOVNOB-UHFFFAOYSA-N
MW543.73 g/mol
LogP6.33
Rot. Bonds6

About N-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide

N-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide (PubChem CID 3812424) has the molecular formula C32H37N3O3S and a molecular weight of 543.73 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide
PubChem CID3812424
Molecular FormulaC32H37N3O3S
Molecular Weight543.73 g/mol
Exact Mass543.26
IUPAC NameN-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(C3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)CC2)c(OC)c1
InChIInChI=1S/C32H37N3O3S/c1-37-28-12-13-29(30(22-28)38-2)33-32(39)35-20-16-26(17-21-35)25-14-18-34(19-15-25)31(36)27-10-8-24(9-11-27)23-6-4-3-5-7-23/h3-13,22,25-26H,14-21H2,1-2H3,(H,33,39)
InChIKeyNXSKGOVJQOVNOB-UHFFFAOYSA-N
XLogP6.33
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide (CID 3812424) is N-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide is COc1ccc(NC(=S)N2CCC(C3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)CC2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide?
The InChIKey is NXSKGOVJQOVNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3S/c1-37-28-12-13-29(30(22-28)38-2)33-32(39)35-20-16-26(17-21-35)25-14-18-34(19-15-25)31(36)27-10-8-24(9-11-27)23-6-4-3-5-7-23/h3-13,22,25-26H,14-21H2,1-2H3,(H,33,39).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide?
N-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide has a molecular weight of 543.73 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 3812424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).