(4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine

C12H18N2OS — CID 100990943

IUPAC(4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine
SMILESCCCN1CCO[C@H]2Cc3scnc3C[C@@H]21
InChIInChI=1S/C12H18N2OS/c1-2-3-14-4-5-15-11-7-12-9(6-10(11)14)13-8-16-12/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1
InChIKeySZOOYVAJTXEAPS-QWRGUYRKSA-N
MW238.36 g/mol
LogP1.72
Rot. Bonds2

About (4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine

(4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine (PubChem CID 100990943) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is (4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine.

Molecular Properties

Compound Name(4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine
PubChem CID100990943
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name(4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine
SMILESCCCN1CCO[C@H]2Cc3scnc3C[C@@H]21
InChIInChI=1S/C12H18N2OS/c1-2-3-14-4-5-15-11-7-12-9(6-10(11)14)13-8-16-12/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1
InChIKeySZOOYVAJTXEAPS-QWRGUYRKSA-N
XLogP1.72
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,8aS)-4-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895400
[(4aS,6R)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154570358
5-prop-2-enyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline
CID 57315189
9-(cyclopropylmethoxy)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131663375
(4aR,7S,7aS)-7-methoxy-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133141609
7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13432829
1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]pyrazol-3-amine
CID 63316357
9-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13293117
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine
CID 55070945
4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol
CID 10060538
(4aR,7aR)-4-(2-methoxyethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133144995
(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124731473

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine?
The IUPAC name of (4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine (CID 100990943) is (4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine.
What is the SMILES notation for (4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine?
The canonical SMILES for (4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine is CCCN1CCO[C@H]2Cc3scnc3C[C@@H]21.
What is the InChIKey of (4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine?
The InChIKey is SZOOYVAJTXEAPS-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-3-14-4-5-15-11-7-12-9(6-10(11)14)13-8-16-12/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of (4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine?
(4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine has a molecular weight of 238.36 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-5-propyl-4,4a,6,7,8a,9-hexahydro-[1,3]thiazolo[4,5-g][1,4]benzoxazine is sourced from PubChem (CID 100990943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).