N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide

C37H45N5O2S — CID 23885100

IUPACN-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide
SMILESCN(C)CCCN(C)c1ccc(-c2cccc(CN(C(=O)c3cccs3)C3CCC(N)CC3)c2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C37H45N5O2S/c1-40(2)21-9-22-41(3)34-20-15-30(25-33(34)39-36(43)28-11-5-4-6-12-28)29-13-7-10-27(24-29)26-42(32-18-16-31(38)17-19-32)37(44)35-14-8-23-45-35/h4-8,10-15,20,23-25,31-32H,9,16-19,21-22,26,38H2,1-3H3,(H,39,43)
InChIKeyKQGZIXCRCAIZBY-UHFFFAOYSA-N
MW623.87 g/mol
LogP6.97
Rot. Bonds12

About N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide

N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 23885100) has the molecular formula C37H45N5O2S and a molecular weight of 623.87 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide
PubChem CID23885100
Molecular FormulaC37H45N5O2S
Molecular Weight623.87 g/mol
Exact Mass623.33
IUPAC NameN-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide
SMILESCN(C)CCCN(C)c1ccc(-c2cccc(CN(C(=O)c3cccs3)C3CCC(N)CC3)c2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C37H45N5O2S/c1-40(2)21-9-22-41(3)34-20-15-30(25-33(34)39-36(43)28-11-5-4-6-12-28)29-13-7-10-27(24-29)26-42(32-18-16-31(38)17-19-32)37(44)35-14-8-23-45-35/h4-8,10-15,20,23-25,31-32H,9,16-19,21-22,26,38H2,1-3H3,(H,39,43)
InChIKeyKQGZIXCRCAIZBY-UHFFFAOYSA-N
XLogP6.97
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.87
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23828434
methyl N-[5-[3-[[(4-aminocyclohexyl)-(thiophene-2-carbonyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]carbamate
CID 23826029
methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate
CID 23736689
N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
CID 68949355
N-[4-[[(4-aminocyclohexyl)-benzoylamino]methyl]phenyl]benzamide
CID 23913041
N-[4-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 23769883
N-(1-benzylpiperidin-4-yl)-N-[[4-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]thiophene-2-carboxamide
CID 44534872
N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide
CID 23828203
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide
CID 23739134
3-benzamido-4-[benzyl(methyl)amino]benzoic acid
CID 53053003
N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
CID 68947039
N-[5-[(2-aminocyclohexyl)carbamoyl]-2-[[methyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 23854086

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide (CID 23885100) is N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide is CN(C)CCCN(C)c1ccc(-c2cccc(CN(C(=O)c3cccs3)C3CCC(N)CC3)c2)cc1NC(=O)c1ccccc1.
What is the InChIKey of N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is KQGZIXCRCAIZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O2S/c1-40(2)21-9-22-41(3)34-20-15-30(25-33(34)39-36(43)28-11-5-4-6-12-28)29-13-7-10-27(24-29)26-42(32-18-16-31(38)17-19-32)37(44)35-14-8-23-45-35/h4-8,10-15,20,23-25,31-32H,9,16-19,21-22,26,38H2,1-3H3,(H,39,43).
What are the key properties of N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide?
N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 623.87 g/mol, XLogP of 6.97, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 23885100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).