N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide

C30H37N3O2S — CID 23959898

IUPACN-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(C(=O)NC2CCC(CC3CCC(N)CC3)CC2)ccc1NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C30H37N3O2S/c1-19-16-23(10-15-26(19)33-30(35)28-18-22-4-2-3-5-27(22)36-28)29(34)32-25-13-8-21(9-14-25)17-20-6-11-24(31)12-7-20/h2-5,10,15-16,18,20-21,24-25H,6-9,11-14,17,31H2,1H3,(H,32,34)(H,33,35)
InChIKeyZQQRRYVGQDWSQD-UHFFFAOYSA-N
MW503.71 g/mol
LogP6.66
Rot. Bonds6

About N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide

N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 23959898) has the molecular formula C30H37N3O2S and a molecular weight of 503.71 g/mol. Its IUPAC name is N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
PubChem CID23959898
Molecular FormulaC30H37N3O2S
Molecular Weight503.71 g/mol
Exact Mass503.26
IUPAC NameN-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(C(=O)NC2CCC(CC3CCC(N)CC3)CC2)ccc1NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C30H37N3O2S/c1-19-16-23(10-15-26(19)33-30(35)28-18-22-4-2-3-5-27(22)36-28)29(34)32-25-13-8-21(9-14-25)17-20-6-11-24(31)12-7-20/h2-5,10,15-16,18,20-21,24-25H,6-9,11-14,17,31H2,1H3,(H,32,34)(H,33,35)
InChIKeyZQQRRYVGQDWSQD-UHFFFAOYSA-N
XLogP6.66
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
CID 23965170
N-[4-(cyclopropylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 51300035
N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
CID 23794603
2-bromo-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide
CID 58786259
N-(4-aminocyclohexyl)-3-hydroxy-4-methylbenzamide
CID 43653129
N-[4-(cyclohexylcarbamoyl)-2-methylphenyl]-1-benzothiophene-3-carboxamide
CID 112846041
N-cyclopentyl-4-(cyclopropylcarbamoylamino)-3-methylbenzamide
CID 48645772
3-benzamido-N-[4-(cyclohexylcarbamoyl)-2-methylphenyl]-4-methylbenzamide
CID 55878666
N-(2,6-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 27844987
N-[5-[(4-aminocyclohexyl)carbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 119474347
4-[(2-aminoacetyl)amino]-N-cyclohexyl-3-methylbenzamide;hydrochloride
CID 119283092
N-(2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 51250610

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide (CID 23959898) is N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide is Cc1cc(C(=O)NC2CCC(CC3CCC(N)CC3)CC2)ccc1NC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZQQRRYVGQDWSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2S/c1-19-16-23(10-15-26(19)33-30(35)28-18-22-4-2-3-5-27(22)36-28)29(34)32-25-13-8-21(9-14-25)17-20-6-11-24(31)12-7-20/h2-5,10,15-16,18,20-21,24-25H,6-9,11-14,17,31H2,1H3,(H,32,34)(H,33,35).
What are the key properties of N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide?
N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 503.71 g/mol, XLogP of 6.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23959898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).