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

C24H31N5OS2 — CID 59209195

IUPACN-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESC=CCNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3N3CCCCC3)cs2)CC1
InChIInChI=1S/C24H31N5OS2/c1-2-12-25-24(31)29-15-10-18(11-16-29)23-27-20(17-32-23)22(30)26-19-8-4-5-9-21(19)28-13-6-3-7-14-28/h2,4-5,8-9,17-18H,1,3,6-7,10-16H2,(H,25,31)(H,26,30)
InChIKeyAKYSGCLNUCCBHP-UHFFFAOYSA-N
MW469.68 g/mol
LogP4.63
Rot. Bonds6

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

N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59209195) has the molecular formula C24H31N5OS2 and a molecular weight of 469.68 g/mol. Its IUPAC name is N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59209195
Molecular FormulaC24H31N5OS2
Molecular Weight469.68 g/mol
Exact Mass469.20
IUPAC NameN-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESC=CCNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3N3CCCCC3)cs2)CC1
InChIInChI=1S/C24H31N5OS2/c1-2-12-25-24(31)29-15-10-18(11-16-29)23-27-20(17-32-23)22(30)26-19-8-4-5-9-21(19)28-13-6-3-7-14-28/h2,4-5,8-9,17-18H,1,3,6-7,10-16H2,(H,25,31)(H,26,30)
InChIKeyAKYSGCLNUCCBHP-UHFFFAOYSA-N
XLogP4.63
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.68
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59209980
but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59210334
2-[1-(pentylcarbamoyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59210136
N-(2-phenylphenyl)-2-[1-(prop-2-enylcarbamoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209378
2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide
CID 142982658
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090256
2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 72531337
2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 71025985
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3563251
2-[1-(3-cyclopropylpropanethioyl)piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59210075
2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209730
2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209560

Frequently Asked Questions

What is the IUPAC name of N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59209195) is N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is C=CCNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3N3CCCCC3)cs2)CC1.
What is the InChIKey of N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is AKYSGCLNUCCBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5OS2/c1-2-12-25-24(31)29-15-10-18(11-16-29)23-27-20(17-32-23)22(30)26-19-8-4-5-9-21(19)28-13-6-3-7-14-28/h2,4-5,8-9,17-18H,1,3,6-7,10-16H2,(H,25,31)(H,26,30).
What are the key properties of N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 469.68 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).