N-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide

C28H39N3O4S — CID 58950808

IUPACN-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide
SMILESCOc1ccc(C2CCN(CC(O)C3CCN(C(=S)Nc4cc(OC)cc(OC)c4)CC3)CC2)cc1
InChIInChI=1S/C28H39N3O4S/c1-33-24-6-4-20(5-7-24)21-8-12-30(13-9-21)19-27(32)22-10-14-31(15-11-22)28(36)29-23-16-25(34-2)18-26(17-23)35-3/h4-7,16-18,21-22,27,32H,8-15,19H2,1-3H3,(H,29,36)
InChIKeyNQKGYCRHWDBZGS-UHFFFAOYSA-N
MW513.70 g/mol
LogP4.36
Rot. Bonds8

About N-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide

N-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide (PubChem CID 58950808) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide
PubChem CID58950808
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC NameN-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide
SMILESCOc1ccc(C2CCN(CC(O)C3CCN(C(=S)Nc4cc(OC)cc(OC)c4)CC3)CC2)cc1
InChIInChI=1S/C28H39N3O4S/c1-33-24-6-4-20(5-7-24)21-8-12-30(13-9-21)19-27(32)22-10-14-31(15-11-22)28(36)29-23-16-25(34-2)18-26(17-23)35-3/h4-7,16-18,21-22,27,32H,8-15,19H2,1-3H3,(H,29,36)
InChIKeyNQKGYCRHWDBZGS-UHFFFAOYSA-N
XLogP4.36
TPSA66.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methoxyphenyl)piperidin-1-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 143576498
N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide
CID 159095939
1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 69407253
1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide
CID 800272
1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 111106170
3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 69450143
1-[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 71783108
butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4105403
3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid
CID 110480149
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
N-(3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372757
N-(4-hydroxyphenyl)-4-(4-methoxyphenyl)piperidine-1-carboxamide
CID 71166547

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide (CID 58950808) is N-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide is COc1ccc(C2CCN(CC(O)C3CCN(C(=S)Nc4cc(OC)cc(OC)c4)CC3)CC2)cc1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide?
The InChIKey is NQKGYCRHWDBZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-33-24-6-4-20(5-7-24)21-8-12-30(13-9-21)19-27(32)22-10-14-31(15-11-22)28(36)29-23-16-25(34-2)18-26(17-23)35-3/h4-7,16-18,21-22,27,32H,8-15,19H2,1-3H3,(H,29,36).
What are the key properties of N-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide?
N-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide has a molecular weight of 513.70 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide is sourced from PubChem (CID 58950808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).