N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide

C22H25N5O3S2 — CID 24549962

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
SMILESCCCn1c(CCC(=O)N(C)Cc2nc3ccccc3s2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H25N5O3S2/c1-3-12-27-18-9-8-15(32(23,29)30)13-17(18)24-20(27)10-11-22(28)26(2)14-21-25-16-6-4-5-7-19(16)31-21/h4-9,13H,3,10-12,14H2,1-2H3,(H2,23,29,30)
InChIKeyYJOZRUOZLMFGLP-UHFFFAOYSA-N
MW471.61 g/mol
LogP3.29
Rot. Bonds8

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide (PubChem CID 24549962) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
PubChem CID24549962
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
SMILESCCCn1c(CCC(=O)N(C)Cc2nc3ccccc3s2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H25N5O3S2/c1-3-12-27-18-9-8-15(32(23,29)30)13-17(18)24-20(27)10-11-22(28)26(2)14-21-25-16-6-4-5-7-19(16)31-21/h4-9,13H,3,10-12,14H2,1-2H3,(H2,23,29,30)
InChIKeyYJOZRUOZLMFGLP-UHFFFAOYSA-N
XLogP3.29
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-phenylethyl)-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24539843
N-naphthalen-2-yl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24536273
N-(4-phenyl-1,3-thiazol-2-yl)-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24569101
N-(2-methylpropyl)-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24537181
3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide
CID 52719532
N-methyl-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 55634488
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 30593045
N-[(4-methylphenyl)methyl]-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24536739
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 42150528
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
N-[(2R)-6-methylheptan-2-yl]-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 32648596
N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
CID 24549977

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide (CID 24549962) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide is CCCn1c(CCC(=O)N(C)Cc2nc3ccccc3s2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide?
The InChIKey is YJOZRUOZLMFGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-3-12-27-18-9-8-15(32(23,29)30)13-17(18)24-20(27)10-11-22(28)26(2)14-21-25-16-6-4-5-7-19(16)31-21/h4-9,13H,3,10-12,14H2,1-2H3,(H2,23,29,30).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide has a molecular weight of 471.61 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide is sourced from PubChem (CID 24549962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).