N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide

C21H31N3O3S — CID 142252388

IUPACN-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide
SMILESCCCCCCC(C)C(=O)Nc1nc2c(OC)ccc(N3CCOCC3)c2s1
InChIInChI=1S/C21H31N3O3S/c1-4-5-6-7-8-15(2)20(25)23-21-22-18-17(26-3)10-9-16(19(18)28-21)24-11-13-27-14-12-24/h9-10,15H,4-8,11-14H2,1-3H3,(H,22,23,25)
InChIKeyJVJNJBYLEHBSEK-UHFFFAOYSA-N
MW405.56 g/mol
LogP4.69
Rot. Bonds9

About N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide

N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide (PubChem CID 142252388) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide.

Molecular Properties

Compound NameN-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide
PubChem CID142252388
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC NameN-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide
SMILESCCCCCCC(C)C(=O)Nc1nc2c(OC)ccc(N3CCOCC3)c2s1
InChIInChI=1S/C21H31N3O3S/c1-4-5-6-7-8-15(2)20(25)23-21-22-18-17(26-3)10-9-16(19(18)28-21)24-11-13-27-14-12-24/h9-10,15H,4-8,11-14H2,1-3H3,(H,22,23,25)
InChIKeyJVJNJBYLEHBSEK-UHFFFAOYSA-N
XLogP4.69
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 22283227
(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283121
methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate
CID 175024604
4-(18F)fluoro-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162675230
methyl N-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-piperidin-4-ylethyl]carbamate
CID 87471895
1-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 10172866
1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283206
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamide
CID 11618368
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
CID 86584913
(4-hydroxycyclohexyl) N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamate
CID 11361800
iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol
CID 163815671
[(1S,3R)-3-[2-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl] acetate
CID 11561101

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide?
The IUPAC name of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide (CID 142252388) is N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide.
What is the SMILES notation for N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide?
The canonical SMILES for N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide is CCCCCCC(C)C(=O)Nc1nc2c(OC)ccc(N3CCOCC3)c2s1.
What is the InChIKey of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide?
The InChIKey is JVJNJBYLEHBSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-4-5-6-7-8-15(2)20(25)23-21-22-18-17(26-3)10-9-16(19(18)28-21)24-11-13-27-14-12-24/h9-10,15H,4-8,11-14H2,1-3H3,(H,22,23,25).
What are the key properties of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide?
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide has a molecular weight of 405.56 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide is sourced from PubChem (CID 142252388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).