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-5-carboxamide

C26H31N3O4S — CID 155195287

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-5-carboxamide
SMILESCCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4ccc5scnc5c4)ccc3OC[C@H]21
InChIInChI=1S/C26H31N3O4S/c1-2-10-29-11-13-32-25-20-15-19(6-7-23(20)33-16-22(25)29)31-12-4-3-9-27-26(30)18-5-8-24-21(14-18)28-17-34-24/h5-8,14-15,17,22,25H,2-4,9-13,16H2,1H3,(H,27,30)/t22-,25-/m1/s1
InChIKeyLYLNGHHEGYQUJV-RCZVLFRGSA-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-5-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-5-carboxamide (PubChem CID 155195287) 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-5-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-5-carboxamide
PubChem CID155195287
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-5-carboxamide
SMILESCCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4ccc5scnc5c4)ccc3OC[C@H]21
InChIInChI=1S/C26H31N3O4S/c1-2-10-29-11-13-32-25-20-15-19(6-7-23(20)33-16-22(25)29)31-12-4-3-9-27-26(30)18-5-8-24-21(14-18)28-17-34-24/h5-8,14-15,17,22,25H,2-4,9-13,16H2,1H3,(H,27,30)/t22-,25-/m1/s1
InChIKeyLYLNGHHEGYQUJV-RCZVLFRGSA-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-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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
N-(benzo[d]thiazol-2-ylmethyl)-5H-chromeno[3,4-c] pyridine-8-carboxamide
CID 121363705
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
CID 39952209
N-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide
CID 70369426
1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone
CID 77107395
1,3-Benzothiazol-5-yl-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone
CID 123741251
6-[3-(1,3-benzothiazol-5-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226269
6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226372
(2S,4R)-N-(1,3-benzothiazol-5-ylmethyl)-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 170962768
5-({3-[(4-Fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-1,3-benzothiazole
CID 70775209
1,3-benzothiazol-5-yl-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 96405229
1,3-benzothiazol-5-yl-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 96405230

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-5-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-5-carboxamide (CID 155195287) 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-5-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-5-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-5-carboxamide is CCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4ccc5scnc5c4)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-5-carboxamide?
The InChIKey is LYLNGHHEGYQUJV-RCZVLFRGSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-2-10-29-11-13-32-25-20-15-19(6-7-23(20)33-16-22(25)29)31-12-4-3-9-27-26(30)18-5-8-24-21(14-18)28-17-34-24/h5-8,14-15,17,22,25H,2-4,9-13,16H2,1H3,(H,27,30)/t22-,25-/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-5-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-5-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-5-carboxamide is sourced from PubChem (CID 155195287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).