2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide

C19H18FN3OS — CID 53035831

IUPAC2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCc1cc2c(cc1C)N=C(c1ccc(F)cc1)CC(SCC(N)=O)=N2
InChIInChI=1S/C19H18FN3OS/c1-11-7-16-17(8-12(11)2)23-19(25-10-18(21)24)9-15(22-16)13-3-5-14(20)6-4-13/h3-8H,9-10H2,1-2H3,(H2,21,24)
InChIKeyODKCUZZARAZZNJ-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.22
Rot. Bonds3

About 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide

2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (PubChem CID 53035831) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
PubChem CID53035831
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCc1cc2c(cc1C)N=C(c1ccc(F)cc1)CC(SCC(N)=O)=N2
InChIInChI=1S/C19H18FN3OS/c1-11-7-16-17(8-12(11)2)23-19(25-10-18(21)24)9-15(22-16)13-3-5-14(20)6-4-13/h3-8H,9-10H2,1-2H3,(H2,21,24)
InChIKeyODKCUZZARAZZNJ-UHFFFAOYSA-N
XLogP4.22
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109564
N-[(2-chlorophenyl)methyl]-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109559
N-(2,5-dimethoxyphenyl)-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109544
2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 53109561
N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109627
2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109483
2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 53043566
2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 53109579
N-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109473
N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53109417
2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 53109461
N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 22579083

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (CID 53035831) is 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is Cc1cc2c(cc1C)N=C(c1ccc(F)cc1)CC(SCC(N)=O)=N2.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The InChIKey is ODKCUZZARAZZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS/c1-11-7-16-17(8-12(11)2)23-19(25-10-18(21)24)9-15(22-16)13-3-5-14(20)6-4-13/h3-8H,9-10H2,1-2H3,(H2,21,24).
What are the key properties of 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide has a molecular weight of 355.44 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53035831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).