N-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide

C25H29N3O2S — CID 23965170

IUPACN-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC2CCCC(CN)C2)ccc1NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C25H29N3O2S/c1-16-11-20(24(29)27-15-18-6-4-5-17(12-18)14-26)9-10-21(16)28-25(30)23-13-19-7-2-3-8-22(19)31-23/h2-3,7-11,13,17-18H,4-6,12,14-15,26H2,1H3,(H,27,29)(H,28,30)
InChIKeyZXRUSDRZTZEVCE-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.96
Rot. Bonds6

About N-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide

N-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 23965170) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
PubChem CID23965170
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC2CCCC(CN)C2)ccc1NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C25H29N3O2S/c1-16-11-20(24(29)27-15-18-6-4-5-17(12-18)14-26)9-10-21(16)28-25(30)23-13-19-7-2-3-8-22(19)31-23/h2-3,7-11,13,17-18H,4-6,12,14-15,26H2,1H3,(H,27,29)(H,28,30)
InChIKeyZXRUSDRZTZEVCE-UHFFFAOYSA-N
XLogP4.96
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(aminomethyl)cyclohexyl]methyl]-4-benzamido-3-methylbenzamide
CID 23994184
N-[4-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
CID 23959898
N-[5-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]pyridine-3-carboxamide
CID 23912725
N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
CID 23794603
N-[(3-chlorocyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106126739
N-[(3-hydroxycyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 103280071
N-[(3-bromocyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106128324
N-(2,6-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 27844987
N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 68948097
N-[(3-hydroxycyclohexyl)methyl]naphthalene-2-carboxamide
CID 103690977
N-[(2S)-1-amino-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 143199386
N-(4-bromo-2,6-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 60793818

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide (CID 23965170) is N-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide is Cc1cc(C(=O)NCC2CCCC(CN)C2)ccc1NC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZXRUSDRZTZEVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-16-11-20(24(29)27-15-18-6-4-5-17(12-18)14-26)9-10-21(16)28-25(30)23-13-19-7-2-3-8-22(19)31-23/h2-3,7-11,13,17-18H,4-6,12,14-15,26H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide?
N-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23965170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).