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

C27H32FN5O3S — CID 129114803

IUPAC1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(N)=O)CCC(n3cnnc3)CC2)cc1F
InChIInChI=1S/C27H32FN5O3S/c1-19-7-10-25(20-5-3-2-4-6-20)37(35,36)33(19)16-21-8-9-22(15-24(21)28)27(26(29)34)13-11-23(12-14-27)32-17-30-31-18-32/h2-6,8-9,15,17-19,23,25H,7,10-14,16H2,1H3,(H2,29,34)/t19-,23?,25+,27?/m0/s1
InChIKeyNCFGTORLOISXNV-ZHJFKZHYSA-N
MW525.65 g/mol
LogP4.01
Rot. Bonds6

About 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-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]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide (PubChem CID 129114803) has the molecular formula C27H32FN5O3S and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-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]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide
PubChem CID129114803
Molecular FormulaC27H32FN5O3S
Molecular Weight525.65 g/mol
Exact Mass525.22
IUPAC Name1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(N)=O)CCC(n3cnnc3)CC2)cc1F
InChIInChI=1S/C27H32FN5O3S/c1-19-7-10-25(20-5-3-2-4-6-20)37(35,36)33(19)16-21-8-9-22(15-24(21)28)27(26(29)34)13-11-23(12-14-27)32-17-30-31-18-32/h2-6,8-9,15,17-19,23,25H,7,10-14,16H2,1H3,(H2,29,34)/t19-,23?,25+,27?/m0/s1
InChIKeyNCFGTORLOISXNV-ZHJFKZHYSA-N
XLogP4.01
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.01
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]-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]-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]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide (CID 129114803) is 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-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]-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]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(N)=O)CCC(n3cnnc3)CC2)cc1F.
What is the InChIKey of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide?
The InChIKey is NCFGTORLOISXNV-ZHJFKZHYSA-N. The full InChI is InChI=1S/C27H32FN5O3S/c1-19-7-10-25(20-5-3-2-4-6-20)37(35,36)33(19)16-21-8-9-22(15-24(21)28)27(26(29)34)13-11-23(12-14-27)32-17-30-31-18-32/h2-6,8-9,15,17-19,23,25H,7,10-14,16H2,1H3,(H2,29,34)/t19-,23?,25+,27?/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]-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]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 4.01, 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]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 129114803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).