N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide

C21H21N5O3S2 — CID 53064041

IUPACN-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
SMILESO=C(CCn1cnc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1nc2ccccc2s1
InChIInChI=1S/C21H21N5O3S2/c27-20(24-21-23-16-5-1-2-6-19(16)30-21)9-12-25-14-22-17-13-15(7-8-18(17)25)31(28,29)26-10-3-4-11-26/h1-2,5-8,13-14H,3-4,9-12H2,(H,23,24,27)
InChIKeyVWWXCBJOLVFKAS-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.46
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide

N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide (PubChem CID 53064041) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
PubChem CID53064041
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
SMILESO=C(CCn1cnc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1nc2ccccc2s1
InChIInChI=1S/C21H21N5O3S2/c27-20(24-21-23-16-5-1-2-6-19(16)30-21)9-12-25-14-22-17-13-15(7-8-18(17)25)31(28,29)26-10-3-4-11-26/h1-2,5-8,13-14H,3-4,9-12H2,(H,23,24,27)
InChIKeyVWWXCBJOLVFKAS-UHFFFAOYSA-N
XLogP3.46
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzimidazol-1-yl]propanamide
CID 53064207
3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 50777025
3-(benzimidazol-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17480456
N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064017
N-(3-fluorophenyl)-3-(5-piperidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064265
3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 53064004
N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064059
ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate
CID 53064019
4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 2138961
2-(1H-benzimidazol-2-ylsulfanyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 43853372
2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4569770
2-(2-methoxyphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide (CID 53064041) is N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide is O=C(CCn1cnc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide?
The InChIKey is VWWXCBJOLVFKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c27-20(24-21-23-16-5-1-2-6-19(16)30-21)9-12-25-14-22-17-13-15(7-8-18(17)25)31(28,29)26-10-3-4-11-26/h1-2,5-8,13-14H,3-4,9-12H2,(H,23,24,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide?
N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide has a molecular weight of 455.57 g/mol, XLogP of 3.46, 6 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-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide is sourced from PubChem (CID 53064041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).