4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

C20H20ClN3S3 — CID 22456138

IUPAC4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(C3(c4ccc(Cl)cc4)CCCC3)cs2)c(SC)s1
InChIInChI=1S/C20H20ClN3S3/c1-25-19-14(10-15(27-19)17(22)23)18-24-16(11-26-18)20(8-2-3-9-20)12-4-6-13(21)7-5-12/h4-7,10-11H,2-3,8-9H2,1H3,(H3,22,23)
InChIKeyFWVKIVAQGLIRPM-UHFFFAOYSA-N
MW434.06 g/mol
LogP6.39
Rot. Bonds5

About 4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 22456138) has the molecular formula C20H20ClN3S3 and a molecular weight of 434.06 g/mol. Its IUPAC name is 4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID22456138
Molecular FormulaC20H20ClN3S3
Molecular Weight434.06 g/mol
Exact Mass433.05
IUPAC Name4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(C3(c4ccc(Cl)cc4)CCCC3)cs2)c(SC)s1
InChIInChI=1S/C20H20ClN3S3/c1-25-19-14(10-15(27-19)17(22)23)18-24-16(11-26-18)20(8-2-3-9-20)12-4-6-13(21)7-5-12/h4-7,10-11H,2-3,8-9H2,1H3,(H3,22,23)
InChIKeyFWVKIVAQGLIRPM-UHFFFAOYSA-N
XLogP6.39
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.06
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 22456138) is 4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(C3(c4ccc(Cl)cc4)CCCC3)cs2)c(SC)s1.
What is the InChIKey of 4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is FWVKIVAQGLIRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3S3/c1-25-19-14(10-15(27-19)17(22)23)18-24-16(11-26-18)20(8-2-3-9-20)12-4-6-13(21)7-5-12/h4-7,10-11H,2-3,8-9H2,1H3,(H3,22,23).
What are the key properties of 4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 434.06 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 22456138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).