methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate

C26H28N4O3S2 — CID 142982607

IUPACmethyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
SMILESCOC(=O)CNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(C)cc3)cs2)CC1
InChIInChI=1S/C26H28N4O3S2/c1-17-7-9-18(10-8-17)20-5-3-4-6-21(20)28-24(32)22-16-35-25(29-22)19-11-13-30(14-12-19)26(34)27-15-23(31)33-2/h3-10,16,19H,11-15H2,1-2H3,(H,27,34)(H,28,32)
InChIKeyKUVDQDZEDNMYCW-UHFFFAOYSA-N
MW508.67 g/mol
LogP4.60
Rot. Bonds6

About methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate

methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate (PubChem CID 142982607) has the molecular formula C26H28N4O3S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
PubChem CID142982607
Molecular FormulaC26H28N4O3S2
Molecular Weight508.67 g/mol
Exact Mass508.16
IUPAC Namemethyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
SMILESCOC(=O)CNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(C)cc3)cs2)CC1
InChIInChI=1S/C26H28N4O3S2/c1-17-7-9-18(10-8-17)20-5-3-4-6-21(20)28-24(32)22-16-35-25(29-22)19-11-13-30(14-12-19)26(34)27-15-23(31)33-2/h3-10,16,19H,11-15H2,1-2H3,(H,27,34)(H,28,32)
InChIKeyKUVDQDZEDNMYCW-UHFFFAOYSA-N
XLogP4.60
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate with MolForge

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Related Compounds

2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209245
ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 59209995
N-[2-(4-fluorophenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209586
N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208980
2-[1-[(3-methoxy-2-oxopropyl)carbamothioyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 89090233
2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208694
N-[2-(4-chlorophenyl)phenyl]-2-[1-(3-methoxypropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090294
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090257
ethyl 2-[[4-[4-[(2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59210159
2-[1-(but-2-enylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 72531337
N-[2-(4-ethylphenyl)phenyl]-2-[1-(prop-2-ynylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210081
2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208989

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate (CID 142982607) is methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate is COC(=O)CNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(C)cc3)cs2)CC1.
What is the InChIKey of methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate?
The InChIKey is KUVDQDZEDNMYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S2/c1-17-7-9-18(10-8-17)20-5-3-4-6-21(20)28-24(32)22-16-35-25(29-22)19-11-13-30(14-12-19)26(34)27-15-23(31)33-2/h3-10,16,19H,11-15H2,1-2H3,(H,27,34)(H,28,32).
What are the key properties of methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate?
methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate has a molecular weight of 508.67 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate is sourced from PubChem (CID 142982607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).