N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide

C26H35N3O5S — CID 23853960

IUPACN-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide
SMILESCOc1cc(C(=O)N2CCC(C3CCN(C(=S)NCc4ccco4)CC3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H35N3O5S/c1-31-22-15-20(16-23(32-2)24(22)33-3)25(30)28-10-6-18(7-11-28)19-8-12-29(13-9-19)26(35)27-17-21-5-4-14-34-21/h4-5,14-16,18-19H,6-13,17H2,1-3H3,(H,27,35)
InChIKeySQBAGFZKFUDDGH-UHFFFAOYSA-N
MW501.65 g/mol
LogP3.94
Rot. Bonds7

About N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide

N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide (PubChem CID 23853960) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide
PubChem CID23853960
Molecular FormulaC26H35N3O5S
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC NameN-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide
SMILESCOc1cc(C(=O)N2CCC(C3CCN(C(=S)NCc4ccco4)CC3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H35N3O5S/c1-31-22-15-20(16-23(32-2)24(22)33-3)25(30)28-10-6-18(7-11-28)19-8-12-29(13-9-19)26(35)27-17-21-5-4-14-34-21/h4-5,14-16,18-19H,6-13,17H2,1-3H3,(H,27,35)
InChIKeySQBAGFZKFUDDGH-UHFFFAOYSA-N
XLogP3.94
TPSA76.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 1248224
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3868005
4-ethoxy-N-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218759
N-[4-(furan-2-ylmethylcarbamoyl)phenyl]-3,4,5-trimethoxybenzamide
CID 28638324
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 9098056
2-(3-chloro-2,6-dimethoxybenzoyl)-N-(furan-2-ylmethyl)pyrazolidine-1-carbothioamide
CID 3445334
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 2954454
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654
N-(furan-2-ylmethyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]acetamide
CID 35227342
1-(furan-2-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217080

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide (CID 23853960) is N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide is COc1cc(C(=O)N2CCC(C3CCN(C(=S)NCc4ccco4)CC3)CC2)cc(OC)c1OC.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide?
The InChIKey is SQBAGFZKFUDDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-31-22-15-20(16-23(32-2)24(22)33-3)25(30)28-10-6-18(7-11-28)19-8-12-29(13-9-19)26(35)27-17-21-5-4-14-34-21/h4-5,14-16,18-19H,6-13,17H2,1-3H3,(H,27,35).
What are the key properties of N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide?
N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide has a molecular weight of 501.65 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 23853960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).