N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide

C21H27N5O3S2 — CID 16580086

IUPACN-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
SMILESCCCn1c(CCC(=O)Nc2nc(C)cs2)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C21H27N5O3S2/c1-3-10-26-18-7-6-16(31(28,29)25-11-4-5-12-25)13-17(18)23-19(26)8-9-20(27)24-21-22-15(2)14-30-21/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,22,24,27)
InChIKeyGLELSHRMCACRNP-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.57
Rot. Bonds8

About N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide

N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide (PubChem CID 16580086) has the molecular formula C21H27N5O3S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
PubChem CID16580086
Molecular FormulaC21H27N5O3S2
Molecular Weight461.61 g/mol
Exact Mass461.16
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
SMILESCCCn1c(CCC(=O)Nc2nc(C)cs2)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C21H27N5O3S2/c1-3-10-26-18-7-6-16(31(28,29)25-11-4-5-12-25)13-17(18)23-19(26)8-9-20(27)24-21-22-15(2)14-30-21/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,22,24,27)
InChIKeyGLELSHRMCACRNP-UHFFFAOYSA-N
XLogP3.57
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide (CID 16580086) is N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide is CCCn1c(CCC(=O)Nc2nc(C)cs2)nc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
The InChIKey is GLELSHRMCACRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S2/c1-3-10-26-18-7-6-16(31(28,29)25-11-4-5-12-25)13-17(18)23-19(26)8-9-20(27)24-21-22-15(2)14-30-21/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,22,24,27).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide has a molecular weight of 461.61 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide is sourced from PubChem (CID 16580086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).