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

C40H40N4O4S — CID 139750462

IUPACN-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1OCCN1CCN(c2ccc(O)cc2)CC1)c1ccccc1-c1ccccc1
InChIInChI=1S/C40H40N4O4S/c45-32-16-14-31(15-17-32)43-23-21-42(22-24-43)25-26-48-37-28-30(40(47)44-20-7-6-12-38-36(44)19-27-49-38)13-18-35(37)41-39(46)34-11-5-4-10-33(34)29-8-2-1-3-9-29/h1-5,8-11,13-19,27-28,45H,6-7,12,20-26H2,(H,41,46)
InChIKeyOHUJJBSGCOXIAO-UHFFFAOYSA-N
MW672.85 g/mol
LogP7.56
Rot. Bonds9

About 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

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 (PubChem CID 139750462) has the molecular formula C40H40N4O4S and a molecular weight of 672.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID139750462
Molecular FormulaC40H40N4O4S
Molecular Weight672.85 g/mol
Exact Mass672.28
IUPAC NameN-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1OCCN1CCN(c2ccc(O)cc2)CC1)c1ccccc1-c1ccccc1
InChIInChI=1S/C40H40N4O4S/c45-32-16-14-31(15-17-32)43-23-21-42(22-24-43)25-26-48-37-28-30(40(47)44-20-7-6-12-38-36(44)19-27-49-38)13-18-35(37)41-39(46)34-11-5-4-10-33(34)29-8-2-1-3-9-29/h1-5,8-11,13-19,27-28,45H,6-7,12,20-26H2,(H,41,46)
InChIKeyOHUJJBSGCOXIAO-UHFFFAOYSA-N
XLogP7.56
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.85
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
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
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
N-[2-hydroxy-4-(5,6,7,8-tetrahydrofuro[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
CID 139750485
2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 139709947
4-hydroxy-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 139709992
4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 139710002
phenyl(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone
CID 140983481
N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 10698351
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1OCCN1CCN(c2ccc(O)cc2)CC1)c1ccccc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is OHUJJBSGCOXIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N4O4S/c45-32-16-14-31(15-17-32)43-23-21-42(22-24-43)25-26-48-37-28-30(40(47)44-20-7-6-12-38-36(44)19-27-49-38)13-18-35(37)41-39(46)34-11-5-4-10-33(34)29-8-2-1-3-9-29/h1-5,8-11,13-19,27-28,45H,6-7,12,20-26H2,(H,41,46).
What are the key properties of 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?
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 has a molecular weight of 672.85 g/mol, XLogP of 7.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139750462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).