(4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile

C16H16N4OS — CID 134400496

IUPAC(4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESN#CN1C[C@@H]2OCCN(c3ncc(-c4ccccc4)s3)[C@H]2C1
InChIInChI=1S/C16H16N4OS/c17-11-19-9-13-14(10-19)21-7-6-20(13)16-18-8-15(22-16)12-4-2-1-3-5-12/h1-5,8,13-14H,6-7,9-10H2/t13-,14-/m0/s1
InChIKeyBXVKKUUGHSZIEN-KBPBESRZSA-N
MW312.40 g/mol
LogP2.18
Rot. Bonds2

About (4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile

(4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (PubChem CID 134400496) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is (4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.

Molecular Properties

Compound Name(4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
PubChem CID134400496
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name(4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESN#CN1C[C@@H]2OCCN(c3ncc(-c4ccccc4)s3)[C@H]2C1
InChIInChI=1S/C16H16N4OS/c17-11-19-9-13-14(10-19)21-7-6-20(13)16-18-8-15(22-16)12-4-2-1-3-5-12/h1-5,8,13-14H,6-7,9-10H2/t13-,14-/m0/s1
InChIKeyBXVKKUUGHSZIEN-KBPBESRZSA-N
XLogP2.18
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The IUPAC name of (4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (CID 134400496) is (4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.
What is the SMILES notation for (4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The canonical SMILES for (4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is N#CN1C[C@@H]2OCCN(c3ncc(-c4ccccc4)s3)[C@H]2C1.
What is the InChIKey of (4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The InChIKey is BXVKKUUGHSZIEN-KBPBESRZSA-N. The full InChI is InChI=1S/C16H16N4OS/c17-11-19-9-13-14(10-19)21-7-6-20(13)16-18-8-15(22-16)12-4-2-1-3-5-12/h1-5,8,13-14H,6-7,9-10H2/t13-,14-/m0/s1.
What are the key properties of (4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
(4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile has a molecular weight of 312.40 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-(5-phenyl-1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is sourced from PubChem (CID 134400496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).