2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide

C22H25F2N3O2S — CID 162603992

IUPAC2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide
SMILESC=C(S/C=C(\N)c1cccnc1)C(=O)Nc1ccc(OCCCCC)c(C(F)F)c1
InChIInChI=1S/C22H25F2N3O2S/c1-3-4-5-11-29-20-9-8-17(12-18(20)21(23)24)27-22(28)15(2)30-14-19(25)16-7-6-10-26-13-16/h6-10,12-14,21H,2-5,11,25H2,1H3,(H,27,28)/b19-14-
InChIKeyGXGDVYKXEGNNDT-RGEXLXHISA-N
MW433.52 g/mol
LogP5.73
Rot. Bonds11

About 2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide

2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide (PubChem CID 162603992) has the molecular formula C22H25F2N3O2S and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide
PubChem CID162603992
Molecular FormulaC22H25F2N3O2S
Molecular Weight433.52 g/mol
Exact Mass433.16
IUPAC Name2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide
SMILESC=C(S/C=C(\N)c1cccnc1)C(=O)Nc1ccc(OCCCCC)c(C(F)F)c1
InChIInChI=1S/C22H25F2N3O2S/c1-3-4-5-11-29-20-9-8-17(12-18(20)21(23)24)27-22(28)15(2)30-14-19(25)16-7-6-10-26-13-16/h6-10,12-14,21H,2-5,11,25H2,1H3,(H,27,28)/b19-14-
InChIKeyGXGDVYKXEGNNDT-RGEXLXHISA-N
XLogP5.73
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide?
The IUPAC name of 2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide (CID 162603992) is 2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide.
What is the SMILES notation for 2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide?
The canonical SMILES for 2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide is C=C(S/C=C(\N)c1cccnc1)C(=O)Nc1ccc(OCCCCC)c(C(F)F)c1.
What is the InChIKey of 2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide?
The InChIKey is GXGDVYKXEGNNDT-RGEXLXHISA-N. The full InChI is InChI=1S/C22H25F2N3O2S/c1-3-4-5-11-29-20-9-8-17(12-18(20)21(23)24)27-22(28)15(2)30-14-19(25)16-7-6-10-26-13-16/h6-10,12-14,21H,2-5,11,25H2,1H3,(H,27,28)/b19-14-.
What are the key properties of 2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide?
2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide has a molecular weight of 433.52 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide is sourced from PubChem (CID 162603992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).