2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide

C39H44N4O3S — CID 139750505

IUPAC2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1OCCN1CCC(N2CCCC2)CC1)c1ccccc1-c1ccccc1
InChIInChI=1S/C39H44N4O3S/c44-38(33-13-5-4-12-32(33)29-10-2-1-3-11-29)40-34-16-15-30(39(45)43-22-7-6-14-37-35(43)19-27-47-37)28-36(34)46-26-25-41-23-17-31(18-24-41)42-20-8-9-21-42/h1-5,10-13,15-16,19,27-28,31H,6-9,14,17-18,20-26H2,(H,40,44)
InChIKeyRLSNAMCBKJIZST-UHFFFAOYSA-N
MW648.87 g/mol
LogP7.59
Rot. Bonds9

About 2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide

2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide (PubChem CID 139750505) has the molecular formula C39H44N4O3S and a molecular weight of 648.87 g/mol. Its IUPAC name is 2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
PubChem CID139750505
Molecular FormulaC39H44N4O3S
Molecular Weight648.87 g/mol
Exact Mass648.31
IUPAC Name2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1OCCN1CCC(N2CCCC2)CC1)c1ccccc1-c1ccccc1
InChIInChI=1S/C39H44N4O3S/c44-38(33-13-5-4-12-32(33)29-10-2-1-3-11-29)40-34-16-15-30(39(45)43-22-7-6-14-37-35(43)19-27-47-37)28-36(34)46-26-25-41-23-17-31(18-24-41)42-20-8-9-21-42/h1-5,10-13,15-16,19,27-28,31H,6-9,14,17-18,20-26H2,(H,40,44)
InChIKeyRLSNAMCBKJIZST-UHFFFAOYSA-N
XLogP7.59
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.87
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
CID 139750478
N-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
CID 139750466
N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
CID 139750462
N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide
CID 139709991
N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide
CID 139750490
2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 139709947
N-[2-hydroxy-4-(5,6,7,8-tetrahydrofuro[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
CID 139750485
4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 139710002
2-(9H-fluoren-9-yl)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]acetamide
CID 139709980
2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
CID 22071781
N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 139769525
N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 10698351

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
The IUPAC name of 2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide (CID 139750505) is 2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
The canonical SMILES for 2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1OCCN1CCC(N2CCCC2)CC1)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
The InChIKey is RLSNAMCBKJIZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N4O3S/c44-38(33-13-5-4-12-32(33)29-10-2-1-3-11-29)40-34-16-15-30(39(45)43-22-7-6-14-37-35(43)19-27-47-37)28-36(34)46-26-25-41-23-17-31(18-24-41)42-20-8-9-21-42/h1-5,10-13,15-16,19,27-28,31H,6-9,14,17-18,20-26H2,(H,40,44).
What are the key properties of 2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide has a molecular weight of 648.87 g/mol, XLogP of 7.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide is sourced from PubChem (CID 139750505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).