benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate

C17H22N2O3S — CID 77475000

IUPACbenzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate
SMILESO=C(NC1CCSC2CCCCN2C1=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O3S/c20-16-14(9-11-23-15-8-4-5-10-19(15)16)18-17(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,18,21)
InChIKeyRQHZOMAQHCXEDT-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.76
Rot. Bonds3

About benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate

benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate (PubChem CID 77475000) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate
PubChem CID77475000
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Namebenzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate
SMILESO=C(NC1CCSC2CCCCN2C1=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O3S/c20-16-14(9-11-23-15-8-4-5-10-19(15)16)18-17(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,18,21)
InChIKeyRQHZOMAQHCXEDT-UHFFFAOYSA-N
XLogP2.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5R)-N,N'-bis[(4S,10aS)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide
CID 86706247
benzyl N-[(4S,7S,8aS)-4-cyano-6-oxo-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-7-yl]carbamate
CID 44541492
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
(4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid
CID 21308094
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541361
benzyl N-[(3R,6R,7aS)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541218
2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid
CID 22873112
ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate
CID 101191342
benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
CID 86596869
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate?
The IUPAC name of benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate (CID 77475000) is benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate.
What is the SMILES notation for benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate?
The canonical SMILES for benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate is O=C(NC1CCSC2CCCCN2C1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate?
The InChIKey is RQHZOMAQHCXEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-16-14(9-11-23-15-8-4-5-10-19(15)16)18-17(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,18,21).
What are the key properties of benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate?
benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate has a molecular weight of 334.44 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate is sourced from PubChem (CID 77475000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).