(4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide

C13H18N4O2S2 — CID 86706204

IUPAC(4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide
SMILESN[C@H]1CCS[C@H]2CCC[C@@H](C(=O)Nc3nccs3)N2C1=O
InChIInChI=1S/C13H18N4O2S2/c14-8-4-6-20-10-3-1-2-9(17(10)12(8)19)11(18)16-13-15-5-7-21-13/h5,7-10H,1-4,6,14H2,(H,15,16,18)/t8-,9-,10-/m0/s1
InChIKeyFTXJURCGSOXAJQ-GUBZILKMSA-N
MW326.45 g/mol
LogP1.25
Rot. Bonds2

About (4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 86706204) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is (4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

Compound Name(4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide
PubChem CID86706204
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name(4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide
SMILESN[C@H]1CCS[C@H]2CCC[C@@H](C(=O)Nc3nccs3)N2C1=O
InChIInChI=1S/C13H18N4O2S2/c14-8-4-6-20-10-3-1-2-9(17(10)12(8)19)11(18)16-13-15-5-7-21-13/h5,7-10H,1-4,6,14H2,(H,15,16,18)/t8-,9-,10-/m0/s1
InChIKeyFTXJURCGSOXAJQ-GUBZILKMSA-N
XLogP1.25
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,5R)-N-[(4R,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-N'-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide
CID 86706244
(2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide
CID 88931833
N-(1,3-thiazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 154748675
(3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide
CID 110144699
9-oxo-N-(1,3-thiazol-2-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 5067003
3-fluoro-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 126794153
N-(1,3-thiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4883035
1-(2-anilino-2-oxoethyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 118634244
1-[2-[cyclopropyl(2-methylpropyl)amino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 126792661
1-(4-methylsulfanylbenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78864863
(2S)-1-(diethylsulfamoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 95274519
1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 120752679

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide?
The IUPAC name of (4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide (CID 86706204) is (4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide.
What is the SMILES notation for (4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide?
The canonical SMILES for (4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide is N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)Nc3nccs3)N2C1=O.
What is the InChIKey of (4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide?
The InChIKey is FTXJURCGSOXAJQ-GUBZILKMSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c14-8-4-6-20-10-3-1-2-9(17(10)12(8)19)11(18)16-13-15-5-7-21-13/h5,7-10H,1-4,6,14H2,(H,15,16,18)/t8-,9-,10-/m0/s1.
What are the key properties of (4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide?
(4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 326.45 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 86706204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).