N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide

C38H38N4O3S — CID 139944121

IUPACN-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide
SMILESO=C(NC1CCCCC1)c1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)Nc3ccc(OCc4cccs4)cc3)cc2)cc1
InChIInChI=1S/C38H38N4O3S/c43-37(40-33-7-2-1-3-8-33)32-16-14-31(15-17-32)30-12-10-28(11-13-30)25-42(26-29-6-4-22-39-24-29)38(44)41-34-18-20-35(21-19-34)45-27-36-9-5-23-46-36/h4-6,9-24,33H,1-3,7-8,25-27H2,(H,40,43)(H,41,44)
InChIKeyLKGVSAXYLKDQIZ-UHFFFAOYSA-N
MW630.81 g/mol
LogP8.69
Rot. Bonds11

About N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide

N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide (PubChem CID 139944121) has the molecular formula C38H38N4O3S and a molecular weight of 630.81 g/mol. Its IUPAC name is N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide
PubChem CID139944121
Molecular FormulaC38H38N4O3S
Molecular Weight630.81 g/mol
Exact Mass630.27
IUPAC NameN-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide
SMILESO=C(NC1CCCCC1)c1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)Nc3ccc(OCc4cccs4)cc3)cc2)cc1
InChIInChI=1S/C38H38N4O3S/c43-37(40-33-7-2-1-3-8-33)32-16-14-31(15-17-32)30-12-10-28(11-13-30)25-42(26-29-6-4-22-39-24-29)38(44)41-34-18-20-35(21-19-34)45-27-36-9-5-23-46-36/h4-6,9-24,33H,1-3,7-8,25-27H2,(H,40,43)(H,41,44)
InChIKeyLKGVSAXYLKDQIZ-UHFFFAOYSA-N
XLogP8.69
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide with MolForge

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Related Compounds

1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943903
N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 139943894
N-cycloheptyl-4-(pyridin-4-ylmethoxy)benzamide
CID 34947835
N-cyclopentyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 51085606
tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943897
N-(1-ethylpiperidin-4-yl)-4-(pyridin-3-ylmethoxy)benzamide
CID 30853915
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea
CID 139943901
N-cyclopropyl-3-[[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]amino]benzamide
CID 55834532
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943940
N-[4-(cyclohexylcarbamoyl)phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332619
tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139944151
N-cyclohexyl-4-(phenoxymethyl)benzamide
CID 40606245

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide?
The IUPAC name of N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide (CID 139944121) is N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide?
The canonical SMILES for N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide is O=C(NC1CCCCC1)c1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)Nc3ccc(OCc4cccs4)cc3)cc2)cc1.
What is the InChIKey of N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide?
The InChIKey is LKGVSAXYLKDQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O3S/c43-37(40-33-7-2-1-3-8-33)32-16-14-31(15-17-32)30-12-10-28(11-13-30)25-42(26-29-6-4-22-39-24-29)38(44)41-34-18-20-35(21-19-34)45-27-36-9-5-23-46-36/h4-6,9-24,33H,1-3,7-8,25-27H2,(H,40,43)(H,41,44).
What are the key properties of N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide?
N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide has a molecular weight of 630.81 g/mol, XLogP of 8.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 139944121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).