N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide

C24H32N4O2S — CID 143562000

IUPACN-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide
SMILESCCC(C)(C)c1nc2cc(Sn3ccc(C(=O)NC)c3)ccc2n1CC1CCOCC1
InChIInChI=1S/C24H32N4O2S/c1-5-24(2,3)23-26-20-14-19(31-27-11-8-18(16-27)22(29)25-4)6-7-21(20)28(23)15-17-9-12-30-13-10-17/h6-8,11,14,16-17H,5,9-10,12-13,15H2,1-4H3,(H,25,29)
InChIKeyBGSHCCICSPXARR-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.87
Rot. Bonds7

About N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide

N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide (PubChem CID 143562000) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide
PubChem CID143562000
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC NameN-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide
SMILESCCC(C)(C)c1nc2cc(Sn3ccc(C(=O)NC)c3)ccc2n1CC1CCOCC1
InChIInChI=1S/C24H32N4O2S/c1-5-24(2,3)23-26-20-14-19(31-27-11-8-18(16-27)22(29)25-4)6-7-21(20)28(23)15-17-9-12-30-13-10-17/h6-8,11,14,16-17H,5,9-10,12-13,15H2,1-4H3,(H,25,29)
InChIKeyBGSHCCICSPXARR-UHFFFAOYSA-N
XLogP4.87
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxamide
CID 23660663
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane
CID 143562045
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde
CID 143561930
N-ethyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide
CID 23660487
2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
CID 143562057
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide
CID 58010438
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline
CID 143561900
(Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one
CID 58010481
[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 11257254
2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole
CID 58010411

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide?
The IUPAC name of N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide (CID 143562000) is N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide.
What is the SMILES notation for N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide?
The canonical SMILES for N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide is CCC(C)(C)c1nc2cc(Sn3ccc(C(=O)NC)c3)ccc2n1CC1CCOCC1.
What is the InChIKey of N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide?
The InChIKey is BGSHCCICSPXARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-5-24(2,3)23-26-20-14-19(31-27-11-8-18(16-27)22(29)25-4)6-7-21(20)28(23)15-17-9-12-30-13-10-17/h6-8,11,14,16-17H,5,9-10,12-13,15H2,1-4H3,(H,25,29).
What are the key properties of N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide?
N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide has a molecular weight of 440.61 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide is sourced from PubChem (CID 143562000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).