N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide

C27H23N3O2S — CID 41056303

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N(Cc1ccccn1)c1nc2c(C)cc(C)cc2s1
InChIInChI=1S/C27H23N3O2S/c1-17-12-18(2)25-24(13-17)33-27(29-25)30(16-21-10-6-7-11-28-21)26(31)22-14-19-8-4-5-9-20(19)15-23(22)32-3/h4-15H,16H2,1-3H3
InChIKeyYTIQLSWDOHVQRK-UHFFFAOYSA-N
MW453.57 g/mol
LogP6.32
Rot. Bonds5

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide (PubChem CID 41056303) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
PubChem CID41056303
Molecular FormulaC27H23N3O2S
Molecular Weight453.57 g/mol
Exact Mass453.15
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N(Cc1ccccn1)c1nc2c(C)cc(C)cc2s1
InChIInChI=1S/C27H23N3O2S/c1-17-12-18(2)25-24(13-17)33-27(29-25)30(16-21-10-6-7-11-28-21)26(31)22-14-19-8-4-5-9-20(19)15-23(22)32-3/h4-15H,16H2,1-3H3
InChIKeyYTIQLSWDOHVQRK-UHFFFAOYSA-N
XLogP6.32
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41055540
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 40519370
2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056254
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519367
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41319389
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 41322981
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41319337
2,5-dimethoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16849186
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697594
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41127161
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16823090
2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41340846

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide (CID 41056303) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)N(Cc1ccccn1)c1nc2c(C)cc(C)cc2s1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide?
The InChIKey is YTIQLSWDOHVQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-17-12-18(2)25-24(13-17)33-27(29-25)30(16-21-10-6-7-11-28-21)26(31)22-14-19-8-4-5-9-20(19)15-23(22)32-3/h4-15H,16H2,1-3H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide is sourced from PubChem (CID 41056303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).