(3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide

C22H32N6O2S — CID 90296610

IUPAC(3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide
SMILESC=C1C[C@H]2C[C@@H](C(=O)N(CC)C(=O)NCc3cccnc3)CN(C)[C@@H]2CCS/C(N)=N\1
InChIInChI=1S/C22H32N6O2S/c1-4-28(22(30)25-13-16-6-5-8-24-12-16)20(29)18-11-17-10-15(2)26-21(23)31-9-7-19(17)27(3)14-18/h5-6,8,12,17-19H,2,4,7,9-11,13-14H2,1,3H3,(H2,23,26)(H,25,30)/t17-,18+,19+/m0/s1
InChIKeyKGYQWAFMUMHGOD-IPMKNSEASA-N
MW444.61 g/mol
LogP2.43
Rot. Bonds4

About (3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide

(3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide (PubChem CID 90296610) has the molecular formula C22H32N6O2S and a molecular weight of 444.61 g/mol. Its IUPAC name is (3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide.

Molecular Properties

Compound Name(3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide
PubChem CID90296610
Molecular FormulaC22H32N6O2S
Molecular Weight444.61 g/mol
Exact Mass444.23
IUPAC Name(3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide
SMILESC=C1C[C@H]2C[C@@H](C(=O)N(CC)C(=O)NCc3cccnc3)CN(C)[C@@H]2CCS/C(N)=N\1
InChIInChI=1S/C22H32N6O2S/c1-4-28(22(30)25-13-16-6-5-8-24-12-16)20(29)18-11-17-10-15(2)26-21(23)31-9-7-19(17)27(3)14-18/h5-6,8,12,17-19H,2,4,7,9-11,13-14H2,1,3H3,(H2,23,26)(H,25,30)/t17-,18+,19+/m0/s1
InChIKeyKGYQWAFMUMHGOD-IPMKNSEASA-N
XLogP2.43
TPSA103.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide?
The IUPAC name of (3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide (CID 90296610) is (3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide.
What is the SMILES notation for (3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide?
The canonical SMILES for (3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide is C=C1C[C@H]2C[C@@H](C(=O)N(CC)C(=O)NCc3cccnc3)CN(C)[C@@H]2CCS/C(N)=N\1.
What is the InChIKey of (3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide?
The InChIKey is KGYQWAFMUMHGOD-IPMKNSEASA-N. The full InChI is InChI=1S/C22H32N6O2S/c1-4-28(22(30)25-13-16-6-5-8-24-12-16)20(29)18-11-17-10-15(2)26-21(23)31-9-7-19(17)27(3)14-18/h5-6,8,12,17-19H,2,4,7,9-11,13-14H2,1,3H3,(H2,23,26)(H,25,30)/t17-,18+,19+/m0/s1.
What are the key properties of (3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide?
(3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide has a molecular weight of 444.61 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide is sourced from PubChem (CID 90296610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).