1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide

C28H34FN5O3S — CID 118232551

IUPAC1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide
SMILESCNC(=O)C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCC(n2cnnc2)CC1
InChIInChI=1S/C28H34FN5O3S/c1-20-8-11-26(21-6-4-3-5-7-21)38(36,37)34(20)17-22-9-10-23(16-25(22)29)28(27(35)30-2)14-12-24(13-15-28)33-18-31-32-19-33/h3-7,9-10,16,18-20,24,26H,8,11-15,17H2,1-2H3,(H,30,35)/t20-,24?,26+,28?/m0/s1
InChIKeyONNWZXLUPBBMFJ-WQCKDBBGSA-N
MW539.68 g/mol
LogP4.27
Rot. Bonds6

About 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide

1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide (PubChem CID 118232551) has the molecular formula C28H34FN5O3S and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide
PubChem CID118232551
Molecular FormulaC28H34FN5O3S
Molecular Weight539.68 g/mol
Exact Mass539.24
IUPAC Name1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide
SMILESCNC(=O)C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCC(n2cnnc2)CC1
InChIInChI=1S/C28H34FN5O3S/c1-20-8-11-26(21-6-4-3-5-7-21)38(36,37)34(20)17-22-9-10-23(16-25(22)29)28(27(35)30-2)14-12-24(13-15-28)33-18-31-32-19-33/h3-7,9-10,16,18-20,24,26H,8,11-15,17H2,1-2H3,(H,30,35)/t20-,24?,26+,28?/m0/s1
InChIKeyONNWZXLUPBBMFJ-WQCKDBBGSA-N
XLogP4.27
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide (CID 118232551) is 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide is CNC(=O)C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCC(n2cnnc2)CC1.
What is the InChIKey of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide?
The InChIKey is ONNWZXLUPBBMFJ-WQCKDBBGSA-N. The full InChI is InChI=1S/C28H34FN5O3S/c1-20-8-11-26(21-6-4-3-5-7-21)38(36,37)34(20)17-22-9-10-23(16-25(22)29)28(27(35)30-2)14-12-24(13-15-28)33-18-31-32-19-33/h3-7,9-10,16,18-20,24,26H,8,11-15,17H2,1-2H3,(H,30,35)/t20-,24?,26+,28?/m0/s1.
What are the key properties of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide?
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 118232551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).