(5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine

C25H32FN7O3S2 — CID 137468791

IUPAC(5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine
SMILESCOc1ccc(CNC2C=C([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(Cc3cscn3)C4)C(F)=CC2)nc1
InChIInChI=1S/C25H32FN7O3S2/c1-24(21-10-17(5-7-22(21)26)28-11-18-4-6-20(36-3)12-29-18)25(38(34,35)32(2)23(27)31-24)8-9-33(15-25)13-19-14-37-16-30-19/h4,6-7,10,12,14,16-17,28H,5,8-9,11,13,15H2,1-3H3,(H2,27,31)/t17?,24-,25+/m1/s1
InChIKeyUSOLVMFEXIICFC-PATXKOFFSA-N
MW561.71 g/mol
LogP2.18
Rot. Bonds7

About (5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine

(5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine (PubChem CID 137468791) has the molecular formula C25H32FN7O3S2 and a molecular weight of 561.71 g/mol. Its IUPAC name is (5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine.

Molecular Properties

Compound Name(5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine
PubChem CID137468791
Molecular FormulaC25H32FN7O3S2
Molecular Weight561.71 g/mol
Exact Mass561.20
IUPAC Name(5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine
SMILESCOc1ccc(CNC2C=C([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(Cc3cscn3)C4)C(F)=CC2)nc1
InChIInChI=1S/C25H32FN7O3S2/c1-24(21-10-17(5-7-22(21)26)28-11-18-4-6-20(36-3)12-29-18)25(38(34,35)32(2)23(27)31-24)8-9-33(15-25)13-19-14-37-16-30-19/h4,6-7,10,12,14,16-17,28H,5,8-9,11,13,15H2,1-3H3,(H2,27,31)/t17?,24-,25+/m1/s1
InChIKeyUSOLVMFEXIICFC-PATXKOFFSA-N
XLogP2.18
TPSA126.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine?
The IUPAC name of (5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine (CID 137468791) is (5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine.
What is the SMILES notation for (5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine?
The canonical SMILES for (5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine is COc1ccc(CNC2C=C([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(Cc3cscn3)C4)C(F)=CC2)nc1.
What is the InChIKey of (5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine?
The InChIKey is USOLVMFEXIICFC-PATXKOFFSA-N. The full InChI is InChI=1S/C25H32FN7O3S2/c1-24(21-10-17(5-7-22(21)26)28-11-18-4-6-20(36-3)12-29-18)25(38(34,35)32(2)23(27)31-24)8-9-33(15-25)13-19-14-37-16-30-19/h4,6-7,10,12,14,16-17,28H,5,8-9,11,13,15H2,1-3H3,(H2,27,31)/t17?,24-,25+/m1/s1.
What are the key properties of (5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine?
(5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine has a molecular weight of 561.71 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10R)-10-[6-fluoro-3-[(5-methoxy-2-pyridinyl)methylamino]cyclohexa-1,5-dien-1-yl]-7,10-dimethyl-6,6-dioxo-2-(1,3-thiazol-4-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-amine is sourced from PubChem (CID 137468791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).