N-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine

C16H23N3OS — CID 104755266

IUPACN-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CSc1nc2ccccc2[nH]1)C1CCOC1
InChIInChI=1S/C16H23N3OS/c1-2-8-17-15(12-7-9-20-10-12)11-21-16-18-13-5-3-4-6-14(13)19-16/h3-6,12,15,17H,2,7-11H2,1H3,(H,18,19)
InChIKeySIIXVZMUQCUVMH-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.06
Rot. Bonds7

About N-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine

N-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine (PubChem CID 104755266) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine
PubChem CID104755266
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CSc1nc2ccccc2[nH]1)C1CCOC1
InChIInChI=1S/C16H23N3OS/c1-2-8-17-15(12-7-9-20-10-12)11-21-16-18-13-5-3-4-6-14(13)19-16/h3-6,12,15,17H,2,7-11H2,1H3,(H,18,19)
InChIKeySIIXVZMUQCUVMH-UHFFFAOYSA-N
XLogP3.06
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 113449462
N-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 106927754
N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 104755255
N-[2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 104755832
N-(1H-benzimidazol-2-ylmethyl)-1-(oxolan-3-yl)ethanamine
CID 115655252
N-ethyl-1-(oxolan-3-yl)-2-phenylsulfanylethanamine
CID 65143618
N-[2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 104755215
1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol
CID 43166361
4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butan-1-ol
CID 64807835
N-[oxolan-3-yl(quinolin-3-yl)methyl]propan-1-amine
CID 65330638
2-[(2S)-2-methylbutyl]sulfanyl-1H-benzimidazole
CID 42135960
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64621295

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine (CID 104755266) is N-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine is CCCNC(CSc1nc2ccccc2[nH]1)C1CCOC1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine?
The InChIKey is SIIXVZMUQCUVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-2-8-17-15(12-7-9-20-10-12)11-21-16-18-13-5-3-4-6-14(13)19-16/h3-6,12,15,17H,2,7-11H2,1H3,(H,18,19).
What are the key properties of N-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine?
N-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine has a molecular weight of 305.45 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 104755266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).