N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C29H36N4OS2 — CID 59209556

IUPACN-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=S)NCCC(C)C)CC3)n2)cc1
InChIInChI=1S/C29H36N4OS2/c1-4-21-9-11-22(12-10-21)24-7-5-6-8-25(24)31-27(34)26-19-36-28(32-26)23-14-17-33(18-15-23)29(35)30-16-13-20(2)3/h5-12,19-20,23H,4,13-18H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyPWRASFXOIUIEPC-UHFFFAOYSA-N
MW520.77 g/mol
LogP6.72
Rot. Bonds8

About N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59209556) has the molecular formula C29H36N4OS2 and a molecular weight of 520.77 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59209556
Molecular FormulaC29H36N4OS2
Molecular Weight520.77 g/mol
Exact Mass520.23
IUPAC NameN-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=S)NCCC(C)C)CC3)n2)cc1
InChIInChI=1S/C29H36N4OS2/c1-4-21-9-11-22(12-10-21)24-7-5-6-8-25(24)31-27(34)26-19-36-28(32-26)23-14-17-33(18-15-23)29(35)30-16-13-20(2)3/h5-12,19-20,23H,4,13-18H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyPWRASFXOIUIEPC-UHFFFAOYSA-N
XLogP6.72
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.77
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208989
2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208694
N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208980
N-[2-(4-ethylphenyl)phenyl]-2-[1-(prop-2-ynylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210081
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090257
N-[2-(4-fluorophenyl)phenyl]-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209712
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209367
N-[2-(4-chlorophenyl)phenyl]-2-[1-(3-methoxypropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090294
2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209245
N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209045
methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 142982607
ethyl 2-[[4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59209605

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59209556) is N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is CCc1ccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=S)NCCC(C)C)CC3)n2)cc1.
What is the InChIKey of N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is PWRASFXOIUIEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4OS2/c1-4-21-9-11-22(12-10-21)24-7-5-6-8-25(24)31-27(34)26-19-36-28(32-26)23-14-17-33(18-15-23)29(35)30-16-13-20(2)3/h5-12,19-20,23H,4,13-18H2,1-3H3,(H,30,35)(H,31,34).
What are the key properties of N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 520.77 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).