N-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide

C21H23F3N4OS — CID 24618088

IUPACN-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide
SMILESN#Cc1ccsc1NC(=O)CCN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H23F3N4OS/c22-21(23,24)18-4-2-16(3-5-18)15-28-9-1-8-27(11-12-28)10-6-19(29)26-20-17(14-25)7-13-30-20/h2-5,7,13H,1,6,8-12,15H2,(H,26,29)
InChIKeyZIVDOWCCRLKMSZ-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.18
Rot. Bonds6

About N-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide

N-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide (PubChem CID 24618088) has the molecular formula C21H23F3N4OS and a molecular weight of 436.50 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide
PubChem CID24618088
Molecular FormulaC21H23F3N4OS
Molecular Weight436.50 g/mol
Exact Mass436.15
IUPAC NameN-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide
SMILESN#Cc1ccsc1NC(=O)CCN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H23F3N4OS/c22-21(23,24)18-4-2-16(3-5-18)15-28-9-1-8-27(11-12-28)10-6-19(29)26-20-17(14-25)7-13-30-20/h2-5,7,13H,1,6,8-12,15H2,(H,26,29)
InChIKeyZIVDOWCCRLKMSZ-UHFFFAOYSA-N
XLogP4.18
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-benzylpiperazin-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
CID 43001145
3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
CID 34927459
3-(4-acetylpiperazin-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
CID 8904188
N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide
CID 43340948
N-(3-cyanothiophen-2-yl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194992
3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 55504345
N-(3-cyanothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propanamide
CID 37375440
N-(3-cyanothiophen-2-yl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 9221696
N-(3-cyanothiophen-2-yl)-3-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propanamide
CID 32697229
N-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 18283787
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide
CID 112798733
N-(3-cyanothiophen-2-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 8582805

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide (CID 24618088) is N-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide is N#Cc1ccsc1NC(=O)CCN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide?
The InChIKey is ZIVDOWCCRLKMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4OS/c22-21(23,24)18-4-2-16(3-5-18)15-28-9-1-8-27(11-12-28)10-6-19(29)26-20-17(14-25)7-13-30-20/h2-5,7,13H,1,6,8-12,15H2,(H,26,29).
What are the key properties of N-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide?
N-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide has a molecular weight of 436.50 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 24618088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).