2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide

C27H36FN3O4S — CID 129114745

IUPAC2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(NCC(=O)N(C)C)CCOCC2)cc1F
InChIInChI=1S/C27H36FN3O4S/c1-20-9-12-25(21-7-5-4-6-8-21)36(33,34)31(20)19-22-10-11-23(17-24(22)28)27(13-15-35-16-14-27)29-18-26(32)30(2)3/h4-8,10-11,17,20,25,29H,9,12-16,18-19H2,1-3H3/t20-,25+/m0/s1
InChIKeyUKTHBPVQJYQJRQ-NBGIEHNGSA-N
MW517.67 g/mol
LogP3.56
Rot. Bonds7

About 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide

2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide (PubChem CID 129114745) has the molecular formula C27H36FN3O4S and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide
PubChem CID129114745
Molecular FormulaC27H36FN3O4S
Molecular Weight517.67 g/mol
Exact Mass517.24
IUPAC Name2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(NCC(=O)N(C)C)CCOCC2)cc1F
InChIInChI=1S/C27H36FN3O4S/c1-20-9-12-25(21-7-5-4-6-8-21)36(33,34)31(20)19-22-10-11-23(17-24(22)28)27(13-15-35-16-14-27)29-18-26(32)30(2)3/h4-8,10-11,17,20,25,29H,9,12-16,18-19H2,1-3H3/t20-,25+/m0/s1
InChIKeyUKTHBPVQJYQJRQ-NBGIEHNGSA-N
XLogP3.56
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanamide
CID 118232466
[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methylcarbamic acid
CID 118232489
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-propyloxane-4-carboxamide
CID 118232496
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide
CID 118232497
N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 118232498
N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide
CID 118232499
[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methanamine
CID 118232504
N-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 118232526
tert-butyl N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]carbamate
CID 118232534
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-amine
CID 118232535
2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide
CID 118232631
1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine
CID 118232638

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide (CID 129114745) is 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(NCC(=O)N(C)C)CCOCC2)cc1F.
What is the InChIKey of 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide?
The InChIKey is UKTHBPVQJYQJRQ-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H36FN3O4S/c1-20-9-12-25(21-7-5-4-6-8-21)36(33,34)31(20)19-22-10-11-23(17-24(22)28)27(13-15-35-16-14-27)29-18-26(32)30(2)3/h4-8,10-11,17,20,25,29H,9,12-16,18-19H2,1-3H3/t20-,25+/m0/s1.
What are the key properties of 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide?
2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide has a molecular weight of 517.67 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 129114745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).