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

C25H24ClN3O2S — CID 40983145

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCCCCCOc1cccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C25H24ClN3O2S/c1-2-3-4-13-31-21-9-5-8-19(14-21)24(30)29(17-18-7-6-12-27-16-18)25-28-22-11-10-20(26)15-23(22)32-25/h5-12,14-16H,2-4,13,17H2,1H3
InChIKeyAIOBHAVJADHETP-UHFFFAOYSA-N
MW466.01 g/mol
LogP6.76
Rot. Bonds9

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

N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40983145) 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-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40983145
Molecular FormulaC25H24ClN3O2S
Molecular Weight466.01 g/mol
Exact Mass465.13
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCCCCCOc1cccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C25H24ClN3O2S/c1-2-3-4-13-31-21-9-5-8-19(14-21)24(30)29(17-18-7-6-12-27-16-18)25-28-22-11-10-20(26)15-23(22)32-25/h5-12,14-16H,2-4,13,17H2,1H3
InChIKeyAIOBHAVJADHETP-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-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 18572499
N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055964
3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959443
4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983059
3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43963629
3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983448
methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
CID 40983140
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40982979
N-(6-chloro-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40983165
3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983663
3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508102
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)quinoxaline-2-carboxamide
CID 43967669

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide (CID 40983145) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide is CCCCCOc1cccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)c1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is AIOBHAVJADHETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-2-3-4-13-31-21-9-5-8-19(14-21)24(30)29(17-18-7-6-12-27-16-18)25-28-22-11-10-20(26)15-23(22)32-25/h5-12,14-16H,2-4,13,17H2,1H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-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-3-ylmethyl)benzamide is sourced from PubChem (CID 40983145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).