N-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide

C36H34N4O2S — CID 11365307

IUPACN-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide
SMILESCN(CCc1cccnc1)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccsc21
InChIInChI=1S/C36H34N4O2S/c1-39(23-19-26-9-7-21-37-25-26)32-14-8-22-40(33-20-24-43-34(32)33)36(42)28-15-17-29(18-16-28)38-35(41)31-13-6-5-12-30(31)27-10-3-2-4-11-27/h2-7,9-13,15-18,20-21,24-25,32H,8,14,19,22-23H2,1H3,(H,38,41)
InChIKeyLRGAOOBYJCRZOE-UHFFFAOYSA-N
MW586.76 g/mol
LogP7.72
Rot. Bonds8

About N-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide

N-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide (PubChem CID 11365307) has the molecular formula C36H34N4O2S and a molecular weight of 586.76 g/mol. Its IUPAC name is N-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide
PubChem CID11365307
Molecular FormulaC36H34N4O2S
Molecular Weight586.76 g/mol
Exact Mass586.24
IUPAC NameN-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide
SMILESCN(CCc1cccnc1)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccsc21
InChIInChI=1S/C36H34N4O2S/c1-39(23-19-26-9-7-21-37-25-26)32-14-8-22-40(33-20-24-43-34(32)33)36(42)28-15-17-29(18-16-28)38-35(41)31-13-6-5-12-30(31)27-10-3-2-4-11-27/h2-7,9-13,15-18,20-21,24-25,32H,8,14,19,22-23H2,1H3,(H,38,41)
InChIKeyLRGAOOBYJCRZOE-UHFFFAOYSA-N
XLogP7.72
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide (CID 11365307) is N-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide is CN(CCc1cccnc1)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccsc21.
What is the InChIKey of N-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide?
The InChIKey is LRGAOOBYJCRZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O2S/c1-39(23-19-26-9-7-21-37-25-26)32-14-8-22-40(33-20-24-43-34(32)33)36(42)28-15-17-29(18-16-28)38-35(41)31-13-6-5-12-30(31)27-10-3-2-4-11-27/h2-7,9-13,15-18,20-21,24-25,32H,8,14,19,22-23H2,1H3,(H,38,41).
What are the key properties of N-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide?
N-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide has a molecular weight of 586.76 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide is sourced from PubChem (CID 11365307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).