N-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide

C26H31N3O4S — CID 155195454

IUPACN-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide
SMILESCCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4nc5ccccc5s4)ccc3OC[C@H]21
InChIInChI=1S/C26H31N3O4S/c1-2-12-29-13-15-32-24-19-16-18(9-10-22(19)33-17-21(24)29)31-14-6-5-11-27-25(30)26-28-20-7-3-4-8-23(20)34-26/h3-4,7-10,16,21,24H,2,5-6,11-15,17H2,1H3,(H,27,30)/t21-,24-/m1/s1
InChIKeyWYHZBLQNTZAKGM-ZJSXRUAMSA-N
MW481.62 g/mol
LogP4.43
Rot. Bonds9

About N-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide

N-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 155195454) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide
PubChem CID155195454
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC NameN-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide
SMILESCCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4nc5ccccc5s4)ccc3OC[C@H]21
InChIInChI=1S/C26H31N3O4S/c1-2-12-29-13-15-32-24-19-16-18(9-10-22(19)33-17-21(24)29)31-14-6-5-11-27-25(30)26-28-20-7-3-4-8-23(20)34-26/h3-4,7-10,16,21,24H,2,5-6,11-15,17H2,1H3,(H,27,30)/t21-,24-/m1/s1
InChIKeyWYHZBLQNTZAKGM-ZJSXRUAMSA-N
XLogP4.43
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide (CID 155195454) is N-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide is CCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4nc5ccccc5s4)ccc3OC[C@H]21.
What is the InChIKey of N-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is WYHZBLQNTZAKGM-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-2-12-29-13-15-32-24-19-16-18(9-10-22(19)33-17-21(24)29)31-14-6-5-11-27-25(30)26-28-20-7-3-4-8-23(20)34-26/h3-4,7-10,16,21,24H,2,5-6,11-15,17H2,1H3,(H,27,30)/t21-,24-/m1/s1.
What are the key properties of N-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide?
N-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 155195454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).