N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide

C25H24ClN3O2S — CID 41055964

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide
SMILESCCCCCOc1cccc(C(=O)N(Cc2ccccn2)c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C25H24ClN3O2S/c1-2-3-6-14-31-21-10-7-8-18(15-21)24(30)29(17-20-9-4-5-13-27-20)25-28-22-12-11-19(26)16-23(22)32-25/h4-5,7-13,15-16H,2-3,6,14,17H2,1H3
InChIKeyHWAPXZJLEIXVMO-UHFFFAOYSA-N
MW466.01 g/mol
LogP6.76
Rot. Bonds9

About N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41055964) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41055964
Molecular FormulaC25H24ClN3O2S
Molecular Weight466.01 g/mol
Exact Mass465.13
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide
SMILESCCCCCOc1cccc(C(=O)N(Cc2ccccn2)c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C25H24ClN3O2S/c1-2-3-6-14-31-21-10-7-8-18(15-21)24(30)29(17-20-9-4-5-13-27-20)25-28-22-12-11-19(26)16-23(22)32-25/h4-5,7-13,15-16H,2-3,6,14,17H2,1H3
InChIKeyHWAPXZJLEIXVMO-UHFFFAOYSA-N
XLogP6.76
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40983145
3-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319363
4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055872
3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117500
3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959443
3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43963629
3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056401
N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055926
N-(6-chloro-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055982
3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987656
4-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519228
N-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 16849144

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide (CID 41055964) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide is CCCCCOc1cccc(C(=O)N(Cc2ccccn2)c2nc3ccc(Cl)cc3s2)c1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is HWAPXZJLEIXVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-2-3-6-14-31-21-10-7-8-18(15-21)24(30)29(17-20-9-4-5-13-27-20)25-28-22-12-11-19(26)16-23(22)32-25/h4-5,7-13,15-16H,2-3,6,14,17H2,1H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 466.01 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41055964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).