N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide

C27H29N3O2S — CID 29072657

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide
SMILESCc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cccc4ccccc34)nc12
InChIInChI=1S/C27H29N3O2S/c1-19-11-12-20(2)25-24(19)28-27(33-25)30(14-6-13-29-15-17-32-18-16-29)26(31)23-10-5-8-21-7-3-4-9-22(21)23/h3-5,7-12H,6,13-18H2,1-2H3
InChIKeyOJQBXAFXUFOLNM-UHFFFAOYSA-N
MW459.62 g/mol
LogP5.44
Rot. Bonds6

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide (PubChem CID 29072657) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide
PubChem CID29072657
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide
SMILESCc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cccc4ccccc34)nc12
InChIInChI=1S/C27H29N3O2S/c1-19-11-12-20(2)25-24(19)28-27(33-25)30(14-6-13-29-15-17-32-18-16-29)26(31)23-10-5-8-21-7-3-4-9-22(21)23/h3-5,7-12H,6,13-18H2,1-2H3
InChIKeyOJQBXAFXUFOLNM-UHFFFAOYSA-N
XLogP5.44
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 43997857
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide
CID 29138372
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072631
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072760
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide;hydrochloride
CID 44935094
3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
CID 29138423
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 43997458
4-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 25319784
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1H-indole-3-carboxamide
CID 43998342
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide;hydrochloride
CID 44932961
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide;hydrochloride
CID 44935347
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-oxochromene-2-carboxamide
CID 43999580

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide (CID 29072657) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide is Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3cccc4ccccc34)nc12.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide?
The InChIKey is OJQBXAFXUFOLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-19-11-12-20(2)25-24(19)28-27(33-25)30(14-6-13-29-15-17-32-18-16-29)26(31)23-10-5-8-21-7-3-4-9-22(21)23/h3-5,7-12H,6,13-18H2,1-2H3.
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide is sourced from PubChem (CID 29072657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).