1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone

C23H25N3OS — CID 134147318

IUPAC1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone
SMILESC[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1C(=O)Cc1cncs1
InChIInChI=1S/C23H25N3OS/c1-17-14-25(15-19-8-4-3-5-9-19)22-11-7-6-10-21(22)18(2)26(17)23(27)12-20-13-24-16-28-20/h3-11,13,16-18H,12,14-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyYXSGURGUELFUTA-MSOLQXFVSA-N
MW391.54 g/mol
LogP4.68
Rot. Bonds4

About 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone

1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone (PubChem CID 134147318) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone
PubChem CID134147318
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone
SMILESC[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1C(=O)Cc1cncs1
InChIInChI=1S/C23H25N3OS/c1-17-14-25(15-19-8-4-3-5-9-19)22-11-7-6-10-21(22)18(2)26(17)23(27)12-20-13-24-16-28-20/h3-11,13,16-18H,12,14-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyYXSGURGUELFUTA-MSOLQXFVSA-N
XLogP4.68
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone (CID 134147318) is 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone is C[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1C(=O)Cc1cncs1.
What is the InChIKey of 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone?
The InChIKey is YXSGURGUELFUTA-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-17-14-25(15-19-8-4-3-5-9-19)22-11-7-6-10-21(22)18(2)26(17)23(27)12-20-13-24-16-28-20/h3-11,13,16-18H,12,14-15H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone?
1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone has a molecular weight of 391.54 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 134147318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).