N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide

C29H25N3O3S — CID 51361488

IUPACN-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide
SMILESCOc1ccc(C2=Nc3ccccc3NC(=O)C2N(CCc2ccccc2)C(=O)c2cccs2)cc1
InChIInChI=1S/C29H25N3O3S/c1-35-22-15-13-21(14-16-22)26-27(28(33)31-24-11-6-5-10-23(24)30-26)32(29(34)25-12-7-19-36-25)18-17-20-8-3-2-4-9-20/h2-16,19,27H,17-18H2,1H3,(H,31,33)
InChIKeyXCSQHZXKMDLUNT-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.58
Rot. Bonds7

About N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide

N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide (PubChem CID 51361488) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide
PubChem CID51361488
Molecular FormulaC29H25N3O3S
Molecular Weight495.60 g/mol
Exact Mass495.16
IUPAC NameN-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide
SMILESCOc1ccc(C2=Nc3ccccc3NC(=O)C2N(CCc2ccccc2)C(=O)c2cccs2)cc1
InChIInChI=1S/C29H25N3O3S/c1-35-22-15-13-21(14-16-22)26-27(28(33)31-24-11-6-5-10-23(24)30-26)32(29(34)25-12-7-19-36-25)18-17-20-8-3-2-4-9-20/h2-16,19,27H,17-18H2,1H3,(H,31,33)
InChIKeyXCSQHZXKMDLUNT-UHFFFAOYSA-N
XLogP5.58
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide (CID 51361488) is N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide is COc1ccc(C2=Nc3ccccc3NC(=O)C2N(CCc2ccccc2)C(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide?
The InChIKey is XCSQHZXKMDLUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S/c1-35-22-15-13-21(14-16-22)26-27(28(33)31-24-11-6-5-10-23(24)30-26)32(29(34)25-12-7-19-36-25)18-17-20-8-3-2-4-9-20/h2-16,19,27H,17-18H2,1H3,(H,31,33).
What are the key properties of N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide?
N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 51361488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).