tert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate

C32H35N3O3S — CID 59201755

IUPACtert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N(Cc2ccc(-c3ccncc3)cc2)C(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C32H35N3O3S/c1-32(2,3)38-31(37)34-26-12-14-27(15-13-26)35(30(36)29-20-25-6-4-5-7-28(25)39-29)21-22-8-10-23(11-9-22)24-16-18-33-19-17-24/h4-11,16-20,26-27H,12-15,21H2,1-3H3,(H,34,37)
InChIKeyYJZYNSYECPIGQS-UHFFFAOYSA-N
MW541.72 g/mol
LogP7.44
Rot. Bonds6

About tert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate (PubChem CID 59201755) has the molecular formula C32H35N3O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is tert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate
PubChem CID59201755
Molecular FormulaC32H35N3O3S
Molecular Weight541.72 g/mol
Exact Mass541.24
IUPAC Nametert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N(Cc2ccc(-c3ccncc3)cc2)C(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C32H35N3O3S/c1-32(2,3)38-31(37)34-26-12-14-27(15-13-26)35(30(36)29-20-25-6-4-5-7-28(25)39-29)21-22-8-10-23(11-9-22)24-16-18-33-19-17-24/h4-11,16-20,26-27H,12-15,21H2,1-3H3,(H,34,37)
InChIKeyYJZYNSYECPIGQS-UHFFFAOYSA-N
XLogP7.44
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 101479965
tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate
CID 166313247
tert-butyl N-[4-[benzyl(1H-indene-2-carbonyl)amino]cyclohexyl]carbamate
CID 59201768
N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 70919647
tert-butyl N-[2-(1-benzothiophen-2-yl)-2-oxoethyl]carbamate
CID 21064726
tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate
CID 102407716
N-cyclobutyl-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 102684944
tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate
CID 171674285
3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73332791
tert-butyl N-[4-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 86277343
3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73330721
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate (CID 59201755) is tert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(N(Cc2ccc(-c3ccncc3)cc2)C(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of tert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate?
The InChIKey is YJZYNSYECPIGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3S/c1-32(2,3)38-31(37)34-26-12-14-27(15-13-26)35(30(36)29-20-25-6-4-5-7-28(25)39-29)21-22-8-10-23(11-9-22)24-16-18-33-19-17-24/h4-11,16-20,26-27H,12-15,21H2,1-3H3,(H,34,37).
What are the key properties of tert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate has a molecular weight of 541.72 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-benzothiophene-2-carbonyl-[(4-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 59201755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).