1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one

C17H21N3OS — CID 71873436

IUPAC1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one
SMILESCC1CN(C)c2ccccc2N(C(=O)CCc2cscn2)C1
InChIInChI=1S/C17H21N3OS/c1-13-9-19(2)15-5-3-4-6-16(15)20(10-13)17(21)8-7-14-11-22-12-18-14/h3-6,11-13H,7-10H2,1-2H3
InChIKeyNFMUSRBMMISLTR-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.19
Rot. Bonds3

About 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one

1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one (PubChem CID 71873436) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one
PubChem CID71873436
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one
SMILESCC1CN(C)c2ccccc2N(C(=O)CCc2cscn2)C1
InChIInChI=1S/C17H21N3OS/c1-13-9-19(2)15-5-3-4-6-16(15)20(10-13)17(21)8-7-14-11-22-12-18-14/h3-6,11-13H,7-10H2,1-2H3
InChIKeyNFMUSRBMMISLTR-UHFFFAOYSA-N
XLogP3.19
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one?
The IUPAC name of 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one (CID 71873436) is 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one?
The canonical SMILES for 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one is CC1CN(C)c2ccccc2N(C(=O)CCc2cscn2)C1.
What is the InChIKey of 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one?
The InChIKey is NFMUSRBMMISLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-13-9-19(2)15-5-3-4-6-16(15)20(10-13)17(21)8-7-14-11-22-12-18-14/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one?
1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one has a molecular weight of 315.44 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 71873436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).