3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide

C27H29N3O2S — CID 16575217

IUPAC3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C27H29N3O2S/c1-18-25(19(2)30(29-18)20-11-5-3-6-12-20)28-27(31)26-23(17-33-21-13-7-4-8-14-21)22-15-9-10-16-24(22)32-26/h3,5-6,9-12,15-16,21H,4,7-8,13-14,17H2,1-2H3,(H,28,31)
InChIKeyNBSSZYCMLHNOCB-UHFFFAOYSA-N
MW459.62 g/mol
LogP7.05
Rot. Bonds6

About 3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide

3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide (PubChem CID 16575217) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide
PubChem CID16575217
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C27H29N3O2S/c1-18-25(19(2)30(29-18)20-11-5-3-6-12-20)28-27(31)26-23(17-33-21-13-7-4-8-14-21)22-15-9-10-16-24(22)32-26/h3,5-6,9-12,15-16,21H,4,7-8,13-14,17H2,1-2H3,(H,28,31)
InChIKeyNBSSZYCMLHNOCB-UHFFFAOYSA-N
XLogP7.05
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(ethoxymethyl)-1-benzofuran-2-carboxamide
CID 16575231
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
3-(cyclohexylsulfanylmethyl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7945777
3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 2413265
3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 55335238
3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 26904913
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 3639528
3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 2428273
3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
CID 4255361

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide (CID 16575217) is 3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1oc2ccccc2c1CSC1CCCCC1.
What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide?
The InChIKey is NBSSZYCMLHNOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-18-25(19(2)30(29-18)20-11-5-3-6-12-20)28-27(31)26-23(17-33-21-13-7-4-8-14-21)22-15-9-10-16-24(22)32-26/h3,5-6,9-12,15-16,21H,4,7-8,13-14,17H2,1-2H3,(H,28,31).
What are the key properties of 3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide?
3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16575217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).