[1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite

C21H27FN6OS2 — CID 174034316

IUPAC[1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite
SMILESC/N=C/C(=CN)N1CCc2nc(C3C=CC(N4CCCC(SF)C4)=NCC3)sc2C1=O
InChIInChI=1S/C21H27FN6OS2/c1-24-12-15(11-23)28-10-7-17-19(21(28)29)30-20(26-17)14-4-5-18(25-8-6-14)27-9-2-3-16(13-27)31-22/h4-5,11-12,14,16H,2-3,6-10,13,23H2,1H3/b15-11?,24-12+
InChIKeyCKSBSACIOBXAMG-LFVCVIIISA-N
MW462.62 g/mol
LogP3.17
Rot. Bonds4

About [1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite

[1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite (PubChem CID 174034316) has the molecular formula C21H27FN6OS2 and a molecular weight of 462.62 g/mol. Its IUPAC name is [1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite.

Molecular Properties

Compound Name[1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite
PubChem CID174034316
Molecular FormulaC21H27FN6OS2
Molecular Weight462.62 g/mol
Exact Mass462.17
IUPAC Name[1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite
SMILESC/N=C/C(=CN)N1CCc2nc(C3C=CC(N4CCCC(SF)C4)=NCC3)sc2C1=O
InChIInChI=1S/C21H27FN6OS2/c1-24-12-15(11-23)28-10-7-17-19(21(28)29)30-20(26-17)14-4-5-18(25-8-6-14)27-9-2-3-16(13-27)31-22/h4-5,11-12,14,16H,2-3,6-10,13,23H2,1H3/b15-11?,24-12+
InChIKeyCKSBSACIOBXAMG-LFVCVIIISA-N
XLogP3.17
TPSA87.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite?
The IUPAC name of [1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite (CID 174034316) is [1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite.
What is the SMILES notation for [1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite?
The canonical SMILES for [1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite is C/N=C/C(=CN)N1CCc2nc(C3C=CC(N4CCCC(SF)C4)=NCC3)sc2C1=O.
What is the InChIKey of [1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite?
The InChIKey is CKSBSACIOBXAMG-LFVCVIIISA-N. The full InChI is InChI=1S/C21H27FN6OS2/c1-24-12-15(11-23)28-10-7-17-19(21(28)29)30-20(26-17)14-4-5-18(25-8-6-14)27-9-2-3-16(13-27)31-22/h4-5,11-12,14,16H,2-3,6-10,13,23H2,1H3/b15-11?,24-12+.
What are the key properties of [1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite?
[1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite has a molecular weight of 462.62 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,4-dihydro-2H-azepin-7-yl]piperidin-3-yl] thiohypofluorite is sourced from PubChem (CID 174034316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).