2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide

C26H31N5O2S2 — CID 59209980

IUPAC2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCCCC1)c1csc(C2CCN(C(=S)NCc3ccco3)CC2)n1
InChIInChI=1S/C26H31N5O2S2/c32-24(28-21-8-2-3-9-23(21)30-12-4-1-5-13-30)22-18-35-25(29-22)19-10-14-31(15-11-19)26(34)27-17-20-7-6-16-33-20/h2-3,6-9,16,18-19H,1,4-5,10-15,17H2,(H,27,34)(H,28,32)
InChIKeyQBXRTFUSFJZTDW-UHFFFAOYSA-N
MW509.70 g/mol
LogP5.23
Rot. Bonds6

About 2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide

2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59209980) has the molecular formula C26H31N5O2S2 and a molecular weight of 509.70 g/mol. Its IUPAC name is 2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID59209980
Molecular FormulaC26H31N5O2S2
Molecular Weight509.70 g/mol
Exact Mass509.19
IUPAC Name2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCCCC1)c1csc(C2CCN(C(=S)NCc3ccco3)CC2)n1
InChIInChI=1S/C26H31N5O2S2/c32-24(28-21-8-2-3-9-23(21)30-12-4-1-5-13-30)22-18-35-25(29-22)19-10-14-31(15-11-19)26(34)27-17-20-7-6-16-33-20/h2-3,6-9,16,18-19H,1,4-5,10-15,17H2,(H,27,34)(H,28,32)
InChIKeyQBXRTFUSFJZTDW-UHFFFAOYSA-N
XLogP5.23
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 55.23
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

N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209195
N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090218
2-[1-(pentylcarbamoyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59210136
but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59210334
2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 71025985
2-[1-(3-cyclopropylpropanethioyl)piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59210075
N-(2-tert-butylphenyl)-2-[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210275
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3563251
N-(2-morpholin-4-ylphenyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3283646
2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209560
2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209245
methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 142982607

Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 59209980) is 2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCCCC1)c1csc(C2CCN(C(=S)NCc3ccco3)CC2)n1.
What is the InChIKey of 2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is QBXRTFUSFJZTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S2/c32-24(28-21-8-2-3-9-23(21)30-12-4-1-5-13-30)22-18-35-25(29-22)19-10-14-31(15-11-19)26(34)27-17-20-7-6-16-33-20/h2-3,6-9,16,18-19H,1,4-5,10-15,17H2,(H,27,34)(H,28,32).
What are the key properties of 2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 509.70 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).