tert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate

C30H38FN3O4S — CID 118232525

IUPACtert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C#N)CCC(NC(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C30H38FN3O4S/c1-21-10-13-27(22-8-6-5-7-9-22)39(36,37)34(21)19-23-11-12-24(18-26(23)31)30(20-32)16-14-25(15-17-30)33-28(35)38-29(2,3)4/h5-9,11-12,18,21,25,27H,10,13-17,19H2,1-4H3,(H,33,35)/t21-,25?,27+,30?/m0/s1
InChIKeyYWTLKRCLXHVDEL-IOSQIZPYSA-N
MW555.72 g/mol
LogP6.11
Rot. Bonds5

About tert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate

tert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate (PubChem CID 118232525) has the molecular formula C30H38FN3O4S and a molecular weight of 555.72 g/mol. Its IUPAC name is tert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate
PubChem CID118232525
Molecular FormulaC30H38FN3O4S
Molecular Weight555.72 g/mol
Exact Mass555.26
IUPAC Nametert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C#N)CCC(NC(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C30H38FN3O4S/c1-21-10-13-27(22-8-6-5-7-9-22)39(36,37)34(21)19-23-11-12-24(18-26(23)31)30(20-32)16-14-25(15-17-30)33-28(35)38-29(2,3)4/h5-9,11-12,18,21,25,27H,10,13-17,19H2,1-4H3,(H,33,35)/t21-,25?,27+,30?/m0/s1
InChIKeyYWTLKRCLXHVDEL-IOSQIZPYSA-N
XLogP6.11
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate (CID 118232525) is tert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C#N)CCC(NC(=O)OC(C)(C)C)CC2)cc1F.
What is the InChIKey of tert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate?
The InChIKey is YWTLKRCLXHVDEL-IOSQIZPYSA-N. The full InChI is InChI=1S/C30H38FN3O4S/c1-21-10-13-27(22-8-6-5-7-9-22)39(36,37)34(21)19-23-11-12-24(18-26(23)31)30(20-32)16-14-25(15-17-30)33-28(35)38-29(2,3)4/h5-9,11-12,18,21,25,27H,10,13-17,19H2,1-4H3,(H,33,35)/t21-,25?,27+,30?/m0/s1.
What are the key properties of tert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate?
tert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate has a molecular weight of 555.72 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]carbamate is sourced from PubChem (CID 118232525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).