7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide

C38H46N4O4S — CID 3013563

IUPAC7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nccn4C)cc2)CCN3CC(C)C)cc1
InChIInChI=1S/C38H46N4O4S/c1-5-6-21-45-22-23-46-34-12-7-29(8-13-34)30-9-16-36-32(24-30)25-31(17-19-42(36)26-28(2)3)38(43)40-33-10-14-35(15-11-33)47(44)27-37-39-18-20-41(37)4/h7-16,18,20,24-25,28H,5-6,17,19,21-23,26-27H2,1-4H3,(H,40,43)
InChIKeyASXRFCGUJWZUKO-UHFFFAOYSA-N
MW654.88 g/mol
LogP7.48
Rot. Bonds15

About 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 3013563) has the molecular formula C38H46N4O4S and a molecular weight of 654.88 g/mol. Its IUPAC name is 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
PubChem CID3013563
Molecular FormulaC38H46N4O4S
Molecular Weight654.88 g/mol
Exact Mass654.32
IUPAC Name7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nccn4C)cc2)CCN3CC(C)C)cc1
InChIInChI=1S/C38H46N4O4S/c1-5-6-21-45-22-23-46-34-12-7-29(8-13-34)30-9-16-36-32(24-30)25-31(17-19-42(36)26-28(2)3)38(43)40-33-10-14-35(15-11-33)47(44)27-37-39-18-20-41(37)4/h7-16,18,20,24-25,28H,5-6,17,19,21-23,26-27H2,1-4H3,(H,40,43)
InChIKeyASXRFCGUJWZUKO-UHFFFAOYSA-N
XLogP7.48
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide?
The IUPAC name of 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide (CID 3013563) is 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide.
What is the SMILES notation for 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide?
The canonical SMILES for 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nccn4C)cc2)CCN3CC(C)C)cc1.
What is the InChIKey of 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide?
The InChIKey is ASXRFCGUJWZUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O4S/c1-5-6-21-45-22-23-46-34-12-7-29(8-13-34)30-9-16-36-32(24-30)25-31(17-19-42(36)26-28(2)3)38(43)40-33-10-14-35(15-11-33)47(44)27-37-39-18-20-41(37)4/h7-16,18,20,24-25,28H,5-6,17,19,21-23,26-27H2,1-4H3,(H,40,43).
What are the key properties of 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide?
7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 654.88 g/mol, XLogP of 7.48, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 3013563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).