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

C24H26FN3OS — CID 53109564

IUPACN-cyclopentyl-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCc1cc2c(cc1C)N=C(c1ccc(F)cc1)CC(SCC(=O)NC1CCCC1)=N2
InChIInChI=1S/C24H26FN3OS/c1-15-11-21-22(12-16(15)2)28-24(30-14-23(29)26-19-5-3-4-6-19)13-20(27-21)17-7-9-18(25)10-8-17/h7-12,19H,3-6,13-14H2,1-2H3,(H,26,29)
InChIKeyNFWOYNIKJOTDPE-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.79
Rot. Bonds4

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

N-cyclopentyl-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (PubChem CID 53109564) has the molecular formula C24H26FN3OS and a molecular weight of 423.56 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
PubChem CID53109564
Molecular FormulaC24H26FN3OS
Molecular Weight423.56 g/mol
Exact Mass423.18
IUPAC NameN-cyclopentyl-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCc1cc2c(cc1C)N=C(c1ccc(F)cc1)CC(SCC(=O)NC1CCCC1)=N2
InChIInChI=1S/C24H26FN3OS/c1-15-11-21-22(12-16(15)2)28-24(30-14-23(29)26-19-5-3-4-6-19)13-20(27-21)17-7-9-18(25)10-8-17/h7-12,19H,3-6,13-14H2,1-2H3,(H,26,29)
InChIKeyNFWOYNIKJOTDPE-UHFFFAOYSA-N
XLogP5.79
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53035831
N-[(2-chlorophenyl)methyl]-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109559
N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109627
N-cyclohexyl-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51364986
N-cyclopentyl-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365001
N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53109417
N-cyclopentyl-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381815
N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 22579083
N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088887
2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109521
N-cyclohexyl-2-(4-methylphenyl)sulfanylacetamide
CID 846420
ethyl 4-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate
CID 53109409

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopentyl-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (CID 53109564) is N-cyclopentyl-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopentyl-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(=O)NC1CCCC1)=N2.
What is the InChIKey of N-cyclopentyl-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The InChIKey is NFWOYNIKJOTDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3OS/c1-15-11-21-22(12-16(15)2)28-24(30-14-23(29)26-19-5-3-4-6-19)13-20(27-21)17-7-9-18(25)10-8-17/h7-12,19H,3-6,13-14H2,1-2H3,(H,26,29).
What are the key properties of N-cyclopentyl-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
N-cyclopentyl-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide has a molecular weight of 423.56 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53109564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).