N-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide

C22H26N2O2S — CID 21047914

IUPACN-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
SMILESCc1cccc(C)c1SCc1ccc(C(=O)NCC2CCC(C#N)CC2)o1
InChIInChI=1S/C22H26N2O2S/c1-15-4-3-5-16(2)21(15)27-14-19-10-11-20(26-19)22(25)24-13-18-8-6-17(12-23)7-9-18/h3-5,10-11,17-18H,6-9,13-14H2,1-2H3,(H,24,25)
InChIKeyHCQGPIDQFXVTSX-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.25
Rot. Bonds6

About N-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide

N-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide (PubChem CID 21047914) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
PubChem CID21047914
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC NameN-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
SMILESCc1cccc(C)c1SCc1ccc(C(=O)NCC2CCC(C#N)CC2)o1
InChIInChI=1S/C22H26N2O2S/c1-15-4-3-5-16(2)21(15)27-14-19-10-11-20(26-19)22(25)24-13-18-8-6-17(12-23)7-9-18/h3-5,10-11,17-18H,6-9,13-14H2,1-2H3,(H,24,25)
InChIKeyHCQGPIDQFXVTSX-UHFFFAOYSA-N
XLogP5.25
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2,6-dimethylphenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]furan-2-carboxamide
CID 21046099
5-[(2,6-dimethylphenyl)sulfanylmethyl]-N-(naphthalen-1-ylmethyl)furan-2-carboxamide
CID 21046086
5-[(2,6-dimethylphenyl)sulfanylmethyl]-N-[2-(3-methoxyphenyl)ethyl]furan-2-carboxamide
CID 21046091
ethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate
CID 21046503
N-[(2,4-dimethoxyphenyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
CID 21047159
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
CID 21047070
N-(cyclobutylmethyl)-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 95756411
5-[(2-methylphenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 63582719
5-[(2,6-dichlorophenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 55212131
N-(cyclopropylmethyl)-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide
CID 95756198
(4-cyanocyclohexyl)methylcarbamic acid
CID 67500694
5-[(2,6-dimethylphenyl)sulfanylmethyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide
CID 21046084

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide (CID 21047914) is N-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide is Cc1cccc(C)c1SCc1ccc(C(=O)NCC2CCC(C#N)CC2)o1.
What is the InChIKey of N-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide?
The InChIKey is HCQGPIDQFXVTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-15-4-3-5-16(2)21(15)27-14-19-10-11-20(26-19)22(25)24-13-18-8-6-17(12-23)7-9-18/h3-5,10-11,17-18H,6-9,13-14H2,1-2H3,(H,24,25).
What are the key properties of N-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide?
N-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 21047914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).