2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide

C28H34N6O2S2 — CID 3563251

IUPAC2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)Nc4ccccc4N4CCOCC4)cs3)CC2)cc1
InChIInChI=1S/C28H34N6O2S2/c1-32(2)22-9-7-21(8-10-22)29-28(37)34-13-11-20(12-14-34)27-31-24(19-38-27)26(35)30-23-5-3-4-6-25(23)33-15-17-36-18-16-33/h3-10,19-20H,11-18H2,1-2H3,(H,29,37)(H,30,35)
InChIKeyZRAWSUWTZXUSMY-UHFFFAOYSA-N
MW550.75 g/mol
LogP4.87
Rot. Bonds6

About 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide

2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 3563251) has the molecular formula C28H34N6O2S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID3563251
Molecular FormulaC28H34N6O2S2
Molecular Weight550.75 g/mol
Exact Mass550.22
IUPAC Name2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)Nc4ccccc4N4CCOCC4)cs3)CC2)cc1
InChIInChI=1S/C28H34N6O2S2/c1-32(2)22-9-7-21(8-10-22)29-28(37)34-13-11-20(12-14-34)27-31-24(19-38-27)26(35)30-23-5-3-4-6-25(23)33-15-17-36-18-16-33/h3-10,19-20H,11-18H2,1-2H3,(H,29,37)(H,30,35)
InChIKeyZRAWSUWTZXUSMY-UHFFFAOYSA-N
XLogP4.87
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.75
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-morpholin-4-ylphenyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3283646
2-[1-(3-cyclopropylpropanethioyl)piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59210075
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3854790
N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide
CID 3540063
2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59209858
2-[1-(2-methylbutyl)piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59210146
N-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3694846
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3831170
N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209195
N-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide
CID 4995333
4-[4-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide
CID 3643946
2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3283647

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide (CID 3563251) is 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide is CN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)Nc4ccccc4N4CCOCC4)cs3)CC2)cc1.
What is the InChIKey of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZRAWSUWTZXUSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2S2/c1-32(2)22-9-7-21(8-10-22)29-28(37)34-13-11-20(12-14-34)27-31-24(19-38-27)26(35)30-23-5-3-4-6-25(23)33-15-17-36-18-16-33/h3-10,19-20H,11-18H2,1-2H3,(H,29,37)(H,30,35).
What are the key properties of 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide?
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 550.75 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3563251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).