N-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C29H39N5O4S — CID 3717610

IUPACN-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1cccc(OCCCNC(=O)c2csc(C3CCN(C(=O)NCCC4=CCCCC4)CC3)n2)c1
InChIInChI=1S/C29H39N5O4S/c1-21(35)32-24-9-5-10-25(19-24)38-18-6-14-30-27(36)26-20-39-28(33-26)23-12-16-34(17-13-23)29(37)31-15-11-22-7-3-2-4-8-22/h5,7,9-10,19-20,23H,2-4,6,8,11-18H2,1H3,(H,30,36)(H,31,37)(H,32,35)
InChIKeyHHRNROIEYCJFQM-UHFFFAOYSA-N
MW553.73 g/mol
LogP5.08
Rot. Bonds11

About N-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3717610) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is N-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3717610
Molecular FormulaC29H39N5O4S
Molecular Weight553.73 g/mol
Exact Mass553.27
IUPAC NameN-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1cccc(OCCCNC(=O)c2csc(C3CCN(C(=O)NCCC4=CCCCC4)CC3)n2)c1
InChIInChI=1S/C29H39N5O4S/c1-21(35)32-24-9-5-10-25(19-24)38-18-6-14-30-27(36)26-20-39-28(33-26)23-12-16-34(17-13-23)29(37)31-15-11-22-7-3-2-4-8-22/h5,7,9-10,19-20,23H,2-4,6,8,11-18H2,1H3,(H,30,36)(H,31,37)(H,32,35)
InChIKeyHHRNROIEYCJFQM-UHFFFAOYSA-N
XLogP5.08
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 5018874
2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 3875929
2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 5010500
N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5018875
2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 3705162
2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3283647
2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
CID 23991965
methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate
CID 3826284
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3807473
N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 3283645
2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 3678848
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
CID 3827498

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3717610) is N-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is CC(=O)Nc1cccc(OCCCNC(=O)c2csc(C3CCN(C(=O)NCCC4=CCCCC4)CC3)n2)c1.
What is the InChIKey of N-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is HHRNROIEYCJFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4S/c1-21(35)32-24-9-5-10-25(19-24)38-18-6-14-30-27(36)26-20-39-28(33-26)23-12-16-34(17-13-23)29(37)31-15-11-22-7-3-2-4-8-22/h5,7,9-10,19-20,23H,2-4,6,8,11-18H2,1H3,(H,30,36)(H,31,37)(H,32,35).
What are the key properties of N-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 553.73 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-acetamidophenoxy)propyl]-2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3717610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).