4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide

C18H25F3N4OS — CID 123197724

IUPAC4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide
SMILESC=C(c1sc(C(=O)NC(C)CC(F)C=CC)cc1N)N(C)N=C(C)C(F)F
InChIInChI=1S/C18H25F3N4OS/c1-6-7-13(19)8-10(2)23-18(26)15-9-14(22)16(27-15)12(4)25(5)24-11(3)17(20)21/h6-7,9-10,13,17H,4,8,22H2,1-3,5H3,(H,23,26)
InChIKeyRXSZKXORLQRWMZ-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.30
Rot. Bonds9

About 4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide

4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide (PubChem CID 123197724) has the molecular formula C18H25F3N4OS and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide
PubChem CID123197724
Molecular FormulaC18H25F3N4OS
Molecular Weight402.49 g/mol
Exact Mass402.17
IUPAC Name4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide
SMILESC=C(c1sc(C(=O)NC(C)CC(F)C=CC)cc1N)N(C)N=C(C)C(F)F
InChIInChI=1S/C18H25F3N4OS/c1-6-7-13(19)8-10(2)23-18(26)15-9-14(22)16(27-15)12(4)25(5)24-11(3)17(20)21/h6-7,9-10,13,17H,4,8,22H2,1-3,5H3,(H,23,26)
InChIKeyRXSZKXORLQRWMZ-UHFFFAOYSA-N
XLogP4.30
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(2,4-difluoroocta-3,5-dien-3-yl)-5-[1-[methyl-(2-methylhepta-2,6-dienylideneamino)amino]butan-2-yl]thiophene-2-carboxamide
CID 123221629
4-amino-N-ethyl-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 55006353
4-amino-N-cyclopropyl-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 55006977
4-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 55150916
4-amino-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 61094705
4-amino-N,5-dimethyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 61101958
4-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 61105280
4-amino-5-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 61108496
4-amino-5-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 61109259
4-amino-5-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 61110418
4-amino-5-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 63228558
4-amino-N,5-dimethyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 65534753

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide?
The IUPAC name of 4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide (CID 123197724) is 4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide is C=C(c1sc(C(=O)NC(C)CC(F)C=CC)cc1N)N(C)N=C(C)C(F)F.
What is the InChIKey of 4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide?
The InChIKey is RXSZKXORLQRWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4OS/c1-6-7-13(19)8-10(2)23-18(26)15-9-14(22)16(27-15)12(4)25(5)24-11(3)17(20)21/h6-7,9-10,13,17H,4,8,22H2,1-3,5H3,(H,23,26).
What are the key properties of 4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide?
4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[1-[(1,1-difluoropropan-2-ylideneamino)-methylamino]ethenyl]-N-(4-fluorohept-5-en-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 123197724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).