2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole

C20H24N4O — CID 129334462

IUPAC2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
SMILESCn1c([C@@H]2CCCN2Cc2nc3ccccc3o2)nc2c1CCCC2
InChIInChI=1S/C20H24N4O/c1-23-16-9-4-2-7-14(16)22-20(23)17-10-6-12-24(17)13-19-21-15-8-3-5-11-18(15)25-19/h3,5,8,11,17H,2,4,6-7,9-10,12-13H2,1H3/t17-/m0/s1
InChIKeyHEZNCQRFVVGTAP-KRWDZBQOSA-N
MW336.44 g/mol
LogP3.78
Rot. Bonds3

About 2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole

2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 129334462) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
PubChem CID129334462
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
SMILESCn1c([C@@H]2CCCN2Cc2nc3ccccc3o2)nc2c1CCCC2
InChIInChI=1S/C20H24N4O/c1-23-16-9-4-2-7-14(16)22-20(23)17-10-6-12-24(17)13-19-21-15-8-3-5-11-18(15)25-19/h3,5,8,11,17H,2,4,6-7,9-10,12-13H2,1H3/t17-/m0/s1
InChIKeyHEZNCQRFVVGTAP-KRWDZBQOSA-N
XLogP3.78
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-(furan-2-ylmethyl)pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 129475019
3-benzyl-5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 128967394
1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 127975036
1-methyl-2-[1-[(1-methylpyrrol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 128978934
3-cyclopentyl-5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 128981085
2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
CID 55829416
3-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 129344593
1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 128978946
2-methyl-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 129475472
5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile
CID 128979025
2-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 128978977
3-(2-methoxyethyl)-5-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 129338552

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole (CID 129334462) is 2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole is Cn1c([C@@H]2CCCN2Cc2nc3ccccc3o2)nc2c1CCCC2.
What is the InChIKey of 2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is HEZNCQRFVVGTAP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N4O/c1-23-16-9-4-2-7-14(16)22-20(23)17-10-6-12-24(17)13-19-21-15-8-3-5-11-18(15)25-19/h3,5,8,11,17H,2,4,6-7,9-10,12-13H2,1H3/t17-/m0/s1.
What are the key properties of 2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole?
2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 336.44 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 129334462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).