N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide

C25H26FN3OS — CID 22579101

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESO=C(CSC1=Nc2ccccc2N=C(c2ccc(F)cc2)C1)NCCC1=CCCCC1
InChIInChI=1S/C25H26FN3OS/c26-20-12-10-19(11-13-20)23-16-25(29-22-9-5-4-8-21(22)28-23)31-17-24(30)27-15-14-18-6-2-1-3-7-18/h4-6,8-13H,1-3,7,14-17H2,(H,27,30)
InChIKeyXRWWOZJCWYTEFD-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.12
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (PubChem CID 22579101) has the molecular formula C25H26FN3OS and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
PubChem CID22579101
Molecular FormulaC25H26FN3OS
Molecular Weight435.57 g/mol
Exact Mass435.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESO=C(CSC1=Nc2ccccc2N=C(c2ccc(F)cc2)C1)NCCC1=CCCCC1
InChIInChI=1S/C25H26FN3OS/c26-20-12-10-19(11-13-20)23-16-25(29-22-9-5-4-8-21(22)28-23)31-17-24(30)27-15-14-18-6-2-1-3-7-18/h4-6,8-13H,1-3,7,14-17H2,(H,27,30)
InChIKeyXRWWOZJCWYTEFD-UHFFFAOYSA-N
XLogP6.12
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088975
2-[[2-(4-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 53089001
N-[2-(cyclohexen-1-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 2463036
3-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 109014834
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 958817
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3277302
N-[(2-chlorophenyl)methyl]-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109559
N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088887
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42092226
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40659782
2-[(3-amino-2-pyridinyl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 43300568
2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 79130783

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (CID 22579101) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is O=C(CSC1=Nc2ccccc2N=C(c2ccc(F)cc2)C1)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The InChIKey is XRWWOZJCWYTEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3OS/c26-20-12-10-19(11-13-20)23-16-25(29-22-9-5-4-8-21(22)28-23)31-17-24(30)27-15-14-18-6-2-1-3-7-18/h4-6,8-13H,1-3,7,14-17H2,(H,27,30).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide has a molecular weight of 435.57 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 22579101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).