carbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C15H21N3O5S — CID 68890024

IUPACcarbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C(O)O.O=C1CSc2ccc(CN[C@@H]3CCCC[C@@H]3O)nc2N1
InChIInChI=1S/C14H19N3O2S.CH2O3/c18-11-4-2-1-3-10(11)15-7-9-5-6-12-14(16-9)17-13(19)8-20-12;2-1(3)4/h5-6,10-11,15,18H,1-4,7-8H2,(H,16,17,19);(H2,2,3,4)/t10-,11+;/m1./s1
InChIKeyWJVNXHAEKPQPDP-DHXVBOOMSA-N
MW355.42 g/mol
LogP1.74
Rot. Bonds3

About carbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

carbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 68890024) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is carbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Namecarbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
PubChem CID68890024
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Namecarbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C(O)O.O=C1CSc2ccc(CN[C@@H]3CCCC[C@@H]3O)nc2N1
InChIInChI=1S/C14H19N3O2S.CH2O3/c18-11-4-2-1-3-10(11)15-7-9-5-6-12-14(16-9)17-13(19)8-20-12;2-1(3)4/h5-6,10-11,15,18H,1-4,7-8H2,(H,16,17,19);(H2,2,3,4)/t10-,11+;/m1./s1
InChIKeyWJVNXHAEKPQPDP-DHXVBOOMSA-N
XLogP1.74
TPSA131.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of carbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (CID 68890024) is carbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for carbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for carbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is O=C(O)O.O=C1CSc2ccc(CN[C@@H]3CCCC[C@@H]3O)nc2N1.
What is the InChIKey of carbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is WJVNXHAEKPQPDP-DHXVBOOMSA-N. The full InChI is InChI=1S/C14H19N3O2S.CH2O3/c18-11-4-2-1-3-10(11)15-7-9-5-6-12-14(16-9)17-13(19)8-20-12;2-1(3)4/h5-6,10-11,15,18H,1-4,7-8H2,(H,16,17,19);(H2,2,3,4)/t10-,11+;/m1./s1.
What are the key properties of carbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
carbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 355.42 g/mol, XLogP of 1.74, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;6-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 68890024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).