6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile

C32H30FN5OS — CID 135303588

IUPAC6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@]1(C(=O)N2CCCC(c3ccccc3)C2)C[C@]2(Cc3ccc(/C=C(\F)c4ccc(C#N)cn4)cc32)N=C(N)S1
InChIInChI=1S/C32H30FN5OS/c1-31(29(39)38-13-5-8-25(19-38)23-6-3-2-4-7-23)20-32(37-30(35)40-31)16-24-11-9-21(14-26(24)32)15-27(33)28-12-10-22(17-34)18-36-28/h2-4,6-7,9-12,14-15,18,25H,5,8,13,16,19-20H2,1H3,(H2,35,37)/b27-15-/t25?,31-,32+/m1/s1
InChIKeyHWFAUAOYSQXREB-CYKAOZKOSA-N
MW551.69 g/mol
LogP5.79
Rot. Bonds4

About 6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile

6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 135303588) has the molecular formula C32H30FN5OS and a molecular weight of 551.69 g/mol. Its IUPAC name is 6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID135303588
Molecular FormulaC32H30FN5OS
Molecular Weight551.69 g/mol
Exact Mass551.22
IUPAC Name6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@]1(C(=O)N2CCCC(c3ccccc3)C2)C[C@]2(Cc3ccc(/C=C(\F)c4ccc(C#N)cn4)cc32)N=C(N)S1
InChIInChI=1S/C32H30FN5OS/c1-31(29(39)38-13-5-8-25(19-38)23-6-3-2-4-7-23)20-32(37-30(35)40-31)16-24-11-9-21(14-26(24)32)15-27(33)28-12-10-22(17-34)18-36-28/h2-4,6-7,9-12,14-15,18,25H,5,8,13,16,19-20H2,1H3,(H2,35,37)/b27-15-/t25?,31-,32+/m1/s1
InChIKeyHWFAUAOYSQXREB-CYKAOZKOSA-N
XLogP5.79
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 135303588) is 6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile is C[C@]1(C(=O)N2CCCC(c3ccccc3)C2)C[C@]2(Cc3ccc(/C=C(\F)c4ccc(C#N)cn4)cc32)N=C(N)S1.
What is the InChIKey of 6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is HWFAUAOYSQXREB-CYKAOZKOSA-N. The full InChI is InChI=1S/C32H30FN5OS/c1-31(29(39)38-13-5-8-25(19-38)23-6-3-2-4-7-23)20-32(37-30(35)40-31)16-24-11-9-21(14-26(24)32)15-27(33)28-12-10-22(17-34)18-36-28/h2-4,6-7,9-12,14-15,18,25H,5,8,13,16,19-20H2,1H3,(H2,35,37)/b27-15-/t25?,31-,32+/m1/s1.
What are the key properties of 6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 551.69 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135303588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).