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

C28H32Cl2N6OS2 — CID 89474572

IUPAC1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCCCC#Cc1ccc(-c2c(CNC(=S)NCC)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C28H32Cl2N6OS2/c1-3-5-7-10-20-12-14-24(39-20)26-21(18-32-28(38)31-4-2)25(27(37)34-35-15-8-6-9-16-35)33-36(26)23-13-11-19(29)17-22(23)30/h11-14,17H,3-6,8-9,15-16,18H2,1-2H3,(H,34,37)(H2,31,32,38)
InChIKeyPJDMMCAVJNUKAF-UHFFFAOYSA-N
MW603.65 g/mol
LogP6.17
Rot. Bonds8

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

1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 89474572) has the molecular formula C28H32Cl2N6OS2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID89474572
Molecular FormulaC28H32Cl2N6OS2
Molecular Weight603.65 g/mol
Exact Mass602.15
IUPAC Name1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCCCC#Cc1ccc(-c2c(CNC(=S)NCC)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C28H32Cl2N6OS2/c1-3-5-7-10-20-12-14-24(39-20)26-21(18-32-28(38)31-4-2)25(27(37)34-35-15-8-6-9-16-35)33-36(26)23-13-11-19(29)17-22(23)30/h11-14,17H,3-6,8-9,15-16,18H2,1-2H3,(H,34,37)(H2,31,32,38)
InChIKeyPJDMMCAVJNUKAF-UHFFFAOYSA-N
XLogP6.17
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 56.17
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'}

Analyze 1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide
CID 89467075
1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 89466614
1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
CID 89474514
[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)-5-[5-(3-ethoxyprop-1-ynyl)thiophen-2-yl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 25052993
1-(2,4-dichlorophenyl)-5-[5-(3-methoxyprop-1-ynyl)thiophen-2-yl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 25052995
N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 11547806
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
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide (CID 89474572) is 1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide is CCCC#Cc1ccc(-c2c(CNC(=S)NCC)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is PJDMMCAVJNUKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6OS2/c1-3-5-7-10-20-12-14-24(39-20)26-21(18-32-28(38)31-4-2)25(27(37)34-35-15-8-6-9-16-35)33-36(26)23-13-11-19(29)17-22(23)30/h11-14,17H,3-6,8-9,15-16,18H2,1-2H3,(H,34,37)(H2,31,32,38).
What are the key properties of 1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 603.65 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 89474572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).