1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

C30H34N6O2S — CID 68944738

IUPAC1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
SMILESCCCn1cncc1CS(=O)c1ccc(NC(=O)C2=Cc3ccccc3N(Cc3cnn(C)c3)CCC2)cc1
InChIInChI=1S/C30H34N6O2S/c1-3-14-36-22-31-18-27(36)21-39(38)28-12-10-26(11-13-28)33-30(37)25-8-6-15-35(20-23-17-32-34(2)19-23)29-9-5-4-7-24(29)16-25/h4-5,7,9-13,16-19,22H,3,6,8,14-15,20-21H2,1-2H3,(H,33,37)
InChIKeyVZWRWKQGLIHCQW-UHFFFAOYSA-N
MW542.71 g/mol
LogP5.16
Rot. Bonds9

About 1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide (PubChem CID 68944738) has the molecular formula C30H34N6O2S and a molecular weight of 542.71 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
PubChem CID68944738
Molecular FormulaC30H34N6O2S
Molecular Weight542.71 g/mol
Exact Mass542.25
IUPAC Name1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
SMILESCCCn1cncc1CS(=O)c1ccc(NC(=O)C2=Cc3ccccc3N(Cc3cnn(C)c3)CCC2)cc1
InChIInChI=1S/C30H34N6O2S/c1-3-14-36-22-31-18-27(36)21-39(38)28-12-10-26(11-13-28)33-30(37)25-8-6-15-35(20-23-17-32-34(2)19-23)29-9-5-4-7-24(29)16-25/h4-5,7,9-13,16-19,22H,3,6,8,14-15,20-21H2,1-2H3,(H,33,37)
InChIKeyVZWRWKQGLIHCQW-UHFFFAOYSA-N
XLogP5.16
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide (CID 68944738) is 1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide is CCCn1cncc1CS(=O)c1ccc(NC(=O)C2=Cc3ccccc3N(Cc3cnn(C)c3)CCC2)cc1.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?
The InChIKey is VZWRWKQGLIHCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2S/c1-3-14-36-22-31-18-27(36)21-39(38)28-12-10-26(11-13-28)33-30(37)25-8-6-15-35(20-23-17-32-34(2)19-23)29-9-5-4-7-24(29)16-25/h4-5,7,9-13,16-19,22H,3,6,8,14-15,20-21H2,1-2H3,(H,33,37).
What are the key properties of 1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?
1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide has a molecular weight of 542.71 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide is sourced from PubChem (CID 68944738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).