N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide

C23H21N3O3S2 — CID 41149119

IUPACN-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H21N3O3S2/c1-16(2)31(28,29)19-12-10-17(11-13-19)22(27)26(15-18-7-5-6-14-24-18)23-25-20-8-3-4-9-21(20)30-23/h3-14,16H,15H2,1-2H3
InChIKeyDDPLQLFWPAWKNV-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.72
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide

N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41149119) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41149119
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H21N3O3S2/c1-16(2)31(28,29)19-12-10-17(11-13-19)22(27)26(15-18-7-5-6-14-24-18)23-25-20-8-3-4-9-21(20)30-23/h3-14,16H,15H2,1-2H3
InChIKeyDDPLQLFWPAWKNV-UHFFFAOYSA-N
XLogP4.72
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide
CID 41004761
N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide
CID 41004756
N-(6-methyl-1,3-benzothiazol-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 44993421
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 16838402
4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987979
N-(1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 18576672
N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)quinoxaline-6-carboxamide
CID 43986955
4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41047133
4-(diethylsulfamoyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055606
N-(1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 18576650
4-(dimethylsulfamoyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055374
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519225

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide (CID 41149119) is N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide is CC(C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is DDPLQLFWPAWKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-16(2)31(28,29)19-12-10-17(11-13-19)22(27)26(15-18-7-5-6-14-24-18)23-25-20-8-3-4-9-21(20)30-23/h3-14,16H,15H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 451.57 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41149119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).