3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole

C12H17N3OS — CID 42885261

IUPAC3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole
SMILESCc1cc(CSC2=NC3CCCCC3N2)no1
InChIInChI=1S/C12H17N3OS/c1-8-6-9(15-16-8)7-17-12-13-10-4-2-3-5-11(10)14-12/h6,10-11H,2-5,7H2,1H3,(H,13,14)
InChIKeySUZDZZHRMAVYDS-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.49
Rot. Bonds2

About 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole

3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole (PubChem CID 42885261) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole
PubChem CID42885261
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole
SMILESCc1cc(CSC2=NC3CCCCC3N2)no1
InChIInChI=1S/C12H17N3OS/c1-8-6-9(15-16-8)7-17-12-13-10-4-2-3-5-11(10)14-12/h6,10-11H,2-5,7H2,1H3,(H,13,14)
InChIKeySUZDZZHRMAVYDS-UHFFFAOYSA-N
XLogP2.49
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole with MolForge

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Related Compounds

2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride
CID 126769954
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CID 17467161
methyl 4-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]benzoate
CID 41088460
3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
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N-cyclohexyl-N-methyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-sulfonamide
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2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
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2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
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1-cyclopropyl-2-(5-methyl-1,2-oxazol-3-yl)ethanamine
CID 83826909
3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 43305486
[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63315717
CID 89270748
CID 89270748
8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one
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Frequently Asked Questions

What is the IUPAC name of 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole?
The IUPAC name of 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole (CID 42885261) is 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole?
The canonical SMILES for 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole is Cc1cc(CSC2=NC3CCCCC3N2)no1.
What is the InChIKey of 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole?
The InChIKey is SUZDZZHRMAVYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8-6-9(15-16-8)7-17-12-13-10-4-2-3-5-11(10)14-12/h6,10-11H,2-5,7H2,1H3,(H,13,14).
What are the key properties of 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole?
3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole has a molecular weight of 251.35 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole is sourced from PubChem (CID 42885261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).