[(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone

C27H28N4OS — CID 11712930

IUPAC[(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
SMILESCSCC[C@H]1CN(Cc2cnc[nH]2)c2ccccc2CN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C27H28N4OS/c1-33-14-13-23-18-30(17-22-15-28-19-29-22)26-12-5-3-8-21(26)16-31(23)27(32)25-11-6-9-20-7-2-4-10-24(20)25/h2-12,15,19,23H,13-14,16-18H2,1H3,(H,28,29)/t23-/m0/s1
InChIKeyAPUVSGKJFWEKNS-QHCPKHFHSA-N
MW456.62 g/mol
LogP5.35
Rot. Bonds6

About [(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone

[(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone (PubChem CID 11712930) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is [(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
PubChem CID11712930
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name[(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
SMILESCSCC[C@H]1CN(Cc2cnc[nH]2)c2ccccc2CN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C27H28N4OS/c1-33-14-13-23-18-30(17-22-15-28-19-29-22)26-12-5-3-8-21(26)16-31(23)27(32)25-11-6-9-20-7-2-4-10-24(20)25/h2-12,15,19,23H,13-14,16-18H2,1H3,(H,28,29)/t23-/m0/s1
InChIKeyAPUVSGKJFWEKNS-QHCPKHFHSA-N
XLogP5.35
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone (CID 11712930) is [(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone is CSCC[C@H]1CN(Cc2cnc[nH]2)c2ccccc2CN1C(=O)c1cccc2ccccc12.
What is the InChIKey of [(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
The InChIKey is APUVSGKJFWEKNS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-33-14-13-23-18-30(17-22-15-28-19-29-22)26-12-5-3-8-21(26)16-31(23)27(32)25-11-6-9-20-7-2-4-10-24(20)25/h2-12,15,19,23H,13-14,16-18H2,1H3,(H,28,29)/t23-/m0/s1.
What are the key properties of [(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
[(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone has a molecular weight of 456.62 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 11712930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).