[(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone

C22H24F3N5O2S — CID 162569519

IUPAC[(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone
SMILESC=C(C)/N=C(\C=C(/N)C(F)(F)F)N1CCN(C(=O)c2ccccc2-c2nccs2)C[C@H](C)O1
InChIInChI=1S/C22H24F3N5O2S/c1-14(2)28-19(12-18(26)22(23,24)25)30-10-9-29(13-15(3)32-30)21(31)17-7-5-4-6-16(17)20-27-8-11-33-20/h4-8,11-12,15H,1,9-10,13,26H2,2-3H3/b18-12-,28-19+/t15-/m0/s1
InChIKeyUNANWJKSZJZXCH-FVNBGRDGSA-N
MW479.53 g/mol
LogP4.22
Rot. Bonds4

About [(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone

[(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone (PubChem CID 162569519) has the molecular formula C22H24F3N5O2S and a molecular weight of 479.53 g/mol. Its IUPAC name is [(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone
PubChem CID162569519
Molecular FormulaC22H24F3N5O2S
Molecular Weight479.53 g/mol
Exact Mass479.16
IUPAC Name[(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone
SMILESC=C(C)/N=C(\C=C(/N)C(F)(F)F)N1CCN(C(=O)c2ccccc2-c2nccs2)C[C@H](C)O1
InChIInChI=1S/C22H24F3N5O2S/c1-14(2)28-19(12-18(26)22(23,24)25)30-10-9-29(13-15(3)32-30)21(31)17-7-5-4-6-16(17)20-27-8-11-33-20/h4-8,11-12,15H,1,9-10,13,26H2,2-3H3/b18-12-,28-19+/t15-/m0/s1
InChIKeyUNANWJKSZJZXCH-FVNBGRDGSA-N
XLogP4.22
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone?
The IUPAC name of [(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone (CID 162569519) is [(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone is C=C(C)/N=C(\C=C(/N)C(F)(F)F)N1CCN(C(=O)c2ccccc2-c2nccs2)C[C@H](C)O1.
What is the InChIKey of [(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone?
The InChIKey is UNANWJKSZJZXCH-FVNBGRDGSA-N. The full InChI is InChI=1S/C22H24F3N5O2S/c1-14(2)28-19(12-18(26)22(23,24)25)30-10-9-29(13-15(3)32-30)21(31)17-7-5-4-6-16(17)20-27-8-11-33-20/h4-8,11-12,15H,1,9-10,13,26H2,2-3H3/b18-12-,28-19+/t15-/m0/s1.
What are the key properties of [(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone?
[(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone has a molecular weight of 479.53 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 162569519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).