2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide

C22H25N5O4S2 — CID 30799020

IUPAC2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H25N5O4S2/c1-5-8-26-19-7-6-16(33(23,29)30)11-18(19)24-22(26)32-12-20(28)17-9-13(2)27(15(17)4)21-10-14(3)31-25-21/h6-7,9-11H,5,8,12H2,1-4H3,(H2,23,29,30)
InChIKeyXJGFQCMLGYBVRB-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.77
Rot. Bonds8

About 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide

2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide (PubChem CID 30799020) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide
PubChem CID30799020
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H25N5O4S2/c1-5-8-26-19-7-6-16(33(23,29)30)11-18(19)24-22(26)32-12-20(28)17-9-13(2)27(15(17)4)21-10-14(3)31-25-21/h6-7,9-11H,5,8,12H2,1-4H3,(H2,23,29,30)
InChIKeyXJGFQCMLGYBVRB-UHFFFAOYSA-N
XLogP3.77
TPSA126.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide (CID 30799020) is 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide is CCCn1c(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is XJGFQCMLGYBVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-5-8-26-19-7-6-16(33(23,29)30)11-18(19)24-22(26)32-12-20(28)17-9-13(2)27(15(17)4)21-10-14(3)31-25-21/h6-7,9-11H,5,8,12H2,1-4H3,(H2,23,29,30).
What are the key properties of 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide?
2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 487.61 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 30799020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).