5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide

C17H24F2N4O2S — CID 143718615

IUPAC5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide
SMILESCCSc1c(NC=O)cc(C(C)(F)F)cc1NC(=O)CCCC/N=C/N
InChIInChI=1S/C17H24F2N4O2S/c1-3-26-16-13(22-11-24)8-12(17(2,18)19)9-14(16)23-15(25)6-4-5-7-21-10-20/h8-11H,3-7H2,1-2H3,(H2,20,21)(H,22,24)(H,23,25)
InChIKeyQERPWPPZZXBEPC-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.57
Rot. Bonds11

About 5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide

5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide (PubChem CID 143718615) has the molecular formula C17H24F2N4O2S and a molecular weight of 386.47 g/mol. Its IUPAC name is 5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide.

Molecular Properties

Compound Name5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide
PubChem CID143718615
Molecular FormulaC17H24F2N4O2S
Molecular Weight386.47 g/mol
Exact Mass386.16
IUPAC Name5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide
SMILESCCSc1c(NC=O)cc(C(C)(F)F)cc1NC(=O)CCCC/N=C/N
InChIInChI=1S/C17H24F2N4O2S/c1-3-26-16-13(22-11-24)8-12(17(2,18)19)9-14(16)23-15(25)6-4-5-7-21-10-20/h8-11H,3-7H2,1-2H3,(H2,20,21)(H,22,24)(H,23,25)
InChIKeyQERPWPPZZXBEPC-UHFFFAOYSA-N
XLogP3.57
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide
CID 90222599
tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate
CID 89083198
6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide
CID 130309944
1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
CID 11216505
6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide
CID 143718622
6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide
CID 11845496
N-(3,5-ditert-butyl-2-hydroxyphenyl)hexanamide
CID 126701347
N-(5-tert-butyl-2-hydroxyphenyl)tetradecanamide
CID 58819419
4-amino-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]butanamide
CID 119290972
4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide
CID 58359439
5-amino-N-[2-hydroxy-5-(trifluoromethyl)phenyl]pentanamide
CID 81198138
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide?
The IUPAC name of 5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide (CID 143718615) is 5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide.
What is the SMILES notation for 5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide?
The canonical SMILES for 5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide is CCSc1c(NC=O)cc(C(C)(F)F)cc1NC(=O)CCCC/N=C/N.
What is the InChIKey of 5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide?
The InChIKey is QERPWPPZZXBEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O2S/c1-3-26-16-13(22-11-24)8-12(17(2,18)19)9-14(16)23-15(25)6-4-5-7-21-10-20/h8-11H,3-7H2,1-2H3,(H2,20,21)(H,22,24)(H,23,25).
What are the key properties of 5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide?
5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide has a molecular weight of 386.47 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide is sourced from PubChem (CID 143718615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).