(4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide

C17H25N3O2S — CID 155491575

IUPAC(4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
SMILESO=C(NCc1nc2c(s1)CCCC2)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C17H25N3O2S/c21-17(11-5-6-14-13(9-11)18-7-8-22-14)19-10-16-20-12-3-1-2-4-15(12)23-16/h11,13-14,18H,1-10H2,(H,19,21)/t11-,13+,14+/m0/s1
InChIKeyRQGZTICHRZIHBL-IACUBPJLSA-N
MW335.47 g/mol
LogP1.80
Rot. Bonds3

About (4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide

(4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide (PubChem CID 155491575) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
PubChem CID155491575
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name(4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
SMILESO=C(NCc1nc2c(s1)CCCC2)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C17H25N3O2S/c21-17(11-5-6-14-13(9-11)18-7-8-22-14)19-10-16-20-12-3-1-2-4-15(12)23-16/h11,13-14,18H,1-10H2,(H,19,21)/t11-,13+,14+/m0/s1
InChIKeyRQGZTICHRZIHBL-IACUBPJLSA-N
XLogP1.80
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide with MolForge

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Related Compounds

(4aR,6S,8aR)-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
CID 163334405
(4aR,6S,8aR)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
CID 155939948
cis-(1R,3S)-3-amino-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide
CID 133118561
(4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 155940378
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide
CID 70781629
(3S)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]morpholine-3-carboxamide
CID 124702973
(4aR,6S,8aR)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163334385
4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)oxane-4-carboxamide
CID 120940969
(3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 154843637
N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-2-carboxamide;hydrochloride
CID 119316773
9-amino-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120988447
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methylpiperidine-4-carboxamide
CID 106739831

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide (CID 155491575) is (4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide is O=C(NCc1nc2c(s1)CCCC2)[C@H]1CC[C@H]2OCCN[C@@H]2C1.
What is the InChIKey of (4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
The InChIKey is RQGZTICHRZIHBL-IACUBPJLSA-N. The full InChI is InChI=1S/C17H25N3O2S/c21-17(11-5-6-14-13(9-11)18-7-8-22-14)19-10-16-20-12-3-1-2-4-15(12)23-16/h11,13-14,18H,1-10H2,(H,19,21)/t11-,13+,14+/m0/s1.
What are the key properties of (4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
(4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 155491575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).