5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide

C30H34Cl2N6OS2 — CID 89467075

IUPAC5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCCNC(=S)NCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCC2)s1
InChIInChI=1S/C30H34Cl2N6OS2/c1-2-33-30(40)34-19-23-27(29(39)36-37-16-6-3-7-17-37)35-38(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-10-20-8-4-5-9-20/h11,13-15,18,20H,2-9,16-17,19H2,1H3,(H,36,39)(H2,33,34,40)
InChIKeyIFIAPRJWQBIKOV-UHFFFAOYSA-N
MW629.68 g/mol
LogP6.56
Rot. Bonds7

About 5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide

5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 89467075) has the molecular formula C30H34Cl2N6OS2 and a molecular weight of 629.68 g/mol. Its IUPAC name is 5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID89467075
Molecular FormulaC30H34Cl2N6OS2
Molecular Weight629.68 g/mol
Exact Mass628.16
IUPAC Name5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCCNC(=S)NCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCC2)s1
InChIInChI=1S/C30H34Cl2N6OS2/c1-2-33-30(40)34-19-23-27(29(39)36-37-16-6-3-7-17-37)35-38(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-10-20-8-4-5-9-20/h11,13-15,18,20H,2-9,16-17,19H2,1H3,(H,36,39)(H2,33,34,40)
InChIKeyIFIAPRJWQBIKOV-UHFFFAOYSA-N
XLogP6.56
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid
CID 135368795
1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 89474572
5-[5-(2-cyclopropylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 24984020
1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
CID 89474514
1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 89466614
N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 11547806
1-(2,4-dichlorophenyl)-5-[5-(3-methoxyprop-1-ynyl)thiophen-2-yl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 25052995
1-(2,4-dichlorophenyl)-5-[5-(3-ethoxyprop-1-ynyl)thiophen-2-yl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 25052993
4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 89467031
1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
CID 89474666
1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
CID 89467014
1-(2,4-dichlorophenyl)-4-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
CID 89466577

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide (CID 89467075) is 5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide is CCNC(=S)NCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCC2)s1.
What is the InChIKey of 5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is IFIAPRJWQBIKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N6OS2/c1-2-33-30(40)34-19-23-27(29(39)36-37-16-6-3-7-17-37)35-38(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-10-20-8-4-5-9-20/h11,13-15,18,20H,2-9,16-17,19H2,1H3,(H,36,39)(H2,33,34,40).
What are the key properties of 5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide?
5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 629.68 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 89467075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).