N-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide

C41H48N4O4S — CID 11158261

IUPACN-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
SMILESCCN(CC)C1CCN(C(=O)CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C41H48N4O4S/c1-3-43(4-2)32-21-25-44(26-22-32)39(46)18-12-27-49-37-29-31(41(48)45-24-11-10-17-38-36(45)23-28-50-38)19-20-35(37)42-40(47)34-16-9-8-15-33(34)30-13-6-5-7-14-30/h5-9,13-16,19-20,23,28-29,32H,3-4,10-12,17-18,21-22,24-27H2,1-2H3,(H,42,47)
InChIKeyGNBCBCRWRBTDTP-UHFFFAOYSA-N
MW692.93 g/mol
LogP8.14
Rot. Bonds12

About N-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide

N-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 11158261) has the molecular formula C41H48N4O4S and a molecular weight of 692.93 g/mol. Its IUPAC name is N-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID11158261
Molecular FormulaC41H48N4O4S
Molecular Weight692.93 g/mol
Exact Mass692.34
IUPAC NameN-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
SMILESCCN(CC)C1CCN(C(=O)CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C41H48N4O4S/c1-3-43(4-2)32-21-25-44(26-22-32)39(46)18-12-27-49-37-29-31(41(48)45-24-11-10-17-38-36(45)23-28-50-38)19-20-35(37)42-40(47)34-16-9-8-15-33(34)30-13-6-5-7-14-30/h5-9,13-16,19-20,23,28-29,32H,3-4,10-12,17-18,21-22,24-27H2,1-2H3,(H,42,47)
InChIKeyGNBCBCRWRBTDTP-UHFFFAOYSA-N
XLogP8.14
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.93
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
The IUPAC name of N-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (CID 11158261) is N-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is CCN(CC)C1CCN(C(=O)CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1.
What is the InChIKey of N-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is GNBCBCRWRBTDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N4O4S/c1-3-43(4-2)32-21-25-44(26-22-32)39(46)18-12-27-49-37-29-31(41(48)45-24-11-10-17-38-36(45)23-28-50-38)19-20-35(37)42-40(47)34-16-9-8-15-33(34)30-13-6-5-7-14-30/h5-9,13-16,19-20,23,28-29,32H,3-4,10-12,17-18,21-22,24-27H2,1-2H3,(H,42,47).
What are the key properties of N-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
N-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 692.93 g/mol, XLogP of 8.14, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(diethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 11158261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).