N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C25H30N4O2S — CID 22517170

IUPACN-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCCN(Cc2ccco2)C2CCCC2)c2c1-c1ccccc1SC2
InChIInChI=1S/C25H30N4O2S/c1-28-24-20-11-4-5-12-22(20)32-17-21(24)23(27-28)25(30)26-13-7-14-29(18-8-2-3-9-18)16-19-10-6-15-31-19/h4-6,10-12,15,18H,2-3,7-9,13-14,16-17H2,1H3,(H,26,30)
InChIKeySEWCVDZECACTFE-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.85
Rot. Bonds8

About N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22517170) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22517170
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC NameN-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCCN(Cc2ccco2)C2CCCC2)c2c1-c1ccccc1SC2
InChIInChI=1S/C25H30N4O2S/c1-28-24-20-11-4-5-12-22(20)32-17-21(24)23(27-28)25(30)26-13-7-14-29(18-8-2-3-9-18)16-19-10-6-15-31-19/h4-6,10-12,15,18H,2-3,7-9,13-14,16-17H2,1H3,(H,26,30)
InChIKeySEWCVDZECACTFE-UHFFFAOYSA-N
XLogP4.85
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Ethoxyphenyl)-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017100
N-[2-(4-Ethoxyphenyl)ethyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017196
methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate
CID 66581204
N-[(3-Methoxyphenyl)methyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017161
N-(2-Ethoxyphenyl)-N-ethyl-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 22517159
N-[2-(4-ethoxyphenyl)ethyl]-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 22519994
N-(furan-2-ylmethyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 32158496
1-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 17602552
N-[(4-Methoxyphenyl)methyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017133
N6-[(4-Fluorophenyl)methyl]-N2-(2-{[(furan-2-YL)methyl]sulfanyl}ethyl)-5,6-dimethyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2,6-dicarboxamide
CID 46279155
3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-1-methyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
CID 71796650
2-((4-fluorophenyl)thio)-N-((5-(furan-2-yl)-1-methyl-1H-pyrazol-3-yl)methyl)acetamide
CID 71797315

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22517170) is N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is Cn1nc(C(=O)NCCCN(Cc2ccco2)C2CCCC2)c2c1-c1ccccc1SC2.
What is the InChIKey of N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is SEWCVDZECACTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-28-24-20-11-4-5-12-22(20)32-17-21(24)23(27-28)25(30)26-13-7-14-29(18-8-2-3-9-18)16-19-10-6-15-31-19/h4-6,10-12,15,18H,2-3,7-9,13-14,16-17H2,1H3,(H,26,30).
What are the key properties of N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22517170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).