2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione

C19H22FN3OS2 — CID 174101387

IUPAC2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione
SMILESCCC(=S)C(=C(NC)c1nc2c(s1)CNCC2)c1ccc(F)cc1OC
InChIInChI=1S/C19H22FN3OS2/c1-4-15(25)17(12-6-5-11(20)9-14(12)24-3)18(21-2)19-23-13-7-8-22-10-16(13)26-19/h5-6,9,21-22H,4,7-8,10H2,1-3H3
InChIKeyQCASBZXVECFWFX-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.80
Rot. Bonds6

About 2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione

2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione (PubChem CID 174101387) has the molecular formula C19H22FN3OS2 and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione.

Molecular Properties

Compound Name2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione
PubChem CID174101387
Molecular FormulaC19H22FN3OS2
Molecular Weight391.54 g/mol
Exact Mass391.12
IUPAC Name2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione
SMILESCCC(=S)C(=C(NC)c1nc2c(s1)CNCC2)c1ccc(F)cc1OC
InChIInChI=1S/C19H22FN3OS2/c1-4-15(25)17(12-6-5-11(20)9-14(12)24-3)18(21-2)19-23-13-7-8-22-10-16(13)26-19/h5-6,9,21-22H,4,7-8,10H2,1-3H3
InChIKeyQCASBZXVECFWFX-UHFFFAOYSA-N
XLogP3.80
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione?
The IUPAC name of 2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione (CID 174101387) is 2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione.
What is the SMILES notation for 2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione?
The canonical SMILES for 2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione is CCC(=S)C(=C(NC)c1nc2c(s1)CNCC2)c1ccc(F)cc1OC.
What is the InChIKey of 2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione?
The InChIKey is QCASBZXVECFWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3OS2/c1-4-15(25)17(12-6-5-11(20)9-14(12)24-3)18(21-2)19-23-13-7-8-22-10-16(13)26-19/h5-6,9,21-22H,4,7-8,10H2,1-3H3.
What are the key properties of 2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione?
2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione has a molecular weight of 391.54 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methoxyphenyl)-1-(methylamino)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pent-1-ene-3-thione is sourced from PubChem (CID 174101387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).