2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole

C19H25N3OS — CID 129342670

IUPAC2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESC[S@](=O)c1ccc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)cc1
InChIInChI=1S/C19H25N3OS/c1-24(23)15-10-8-14(9-11-15)13-22-12-4-7-18(22)19-20-16-5-2-3-6-17(16)21-19/h8-11,18H,2-7,12-13H2,1H3,(H,20,21)/t18-,24-/m0/s1
InChIKeyUTWIHGSMSJJSAB-UUOWRZLLSA-N
MW343.50 g/mol
LogP3.36
Rot. Bonds4

About 2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole

2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole (PubChem CID 129342670) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole
PubChem CID129342670
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESC[S@](=O)c1ccc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)cc1
InChIInChI=1S/C19H25N3OS/c1-24(23)15-10-8-14(9-11-15)13-22-12-4-7-18(22)19-20-16-5-2-3-6-17(16)21-19/h8-11,18H,2-7,12-13H2,1H3,(H,20,21)/t18-,24-/m0/s1
InChIKeyUTWIHGSMSJJSAB-UUOWRZLLSA-N
XLogP3.36
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole
CID 128979700
2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole
CID 129473203
2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole
CID 129339719
2-[(2S)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole
CID 129477410
2-ethyl-5-[[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 129477813
N-methyl-3-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzamide
CID 128973937
2-[(2S)-1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole
CID 129338470
N,N-dimethyl-3-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 129339384
2-methoxy-5-[[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129473785
4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole
CID 128979973
2-[(2S)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole
CID 129475107
3-cyclopropyl-5-[[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 129477485

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole?
The IUPAC name of 2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole (CID 129342670) is 2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole.
What is the SMILES notation for 2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole?
The canonical SMILES for 2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole is C[S@](=O)c1ccc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)cc1.
What is the InChIKey of 2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole?
The InChIKey is UTWIHGSMSJJSAB-UUOWRZLLSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-24(23)15-10-8-14(9-11-15)13-22-12-4-7-18(22)19-20-16-5-2-3-6-17(16)21-19/h8-11,18H,2-7,12-13H2,1H3,(H,20,21)/t18-,24-/m0/s1.
What are the key properties of 2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole?
2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole has a molecular weight of 343.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole is sourced from PubChem (CID 129342670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).