(1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine

C18H27N3OS — CID 97113655

IUPAC(1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine
SMILESCCSC1(CN[C@@H](C)c2nc3ccccc3n2C)CCOCC1
InChIInChI=1S/C18H27N3OS/c1-4-23-18(9-11-22-12-10-18)13-19-14(2)17-20-15-7-5-6-8-16(15)21(17)3/h5-8,14,19H,4,9-13H2,1-3H3/t14-/m0/s1
InChIKeyAEYZOKAGEYMMAH-AWEZNQCLSA-N
MW333.50 g/mol
LogP3.53
Rot. Bonds6

About (1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine

(1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine (PubChem CID 97113655) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is (1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine
PubChem CID97113655
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name(1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine
SMILESCCSC1(CN[C@@H](C)c2nc3ccccc3n2C)CCOCC1
InChIInChI=1S/C18H27N3OS/c1-4-23-18(9-11-22-12-10-18)13-19-14(2)17-20-15-7-5-6-8-16(15)21(17)3/h5-8,14,19H,4,9-13H2,1-3H3/t14-/m0/s1
InChIKeyAEYZOKAGEYMMAH-AWEZNQCLSA-N
XLogP3.53
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-methylbenzimidazol-2-yl)ethyl]butan-1-amine
CID 43192433
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CID 104538077
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-2-methylsulfanylpropan-1-amine
CID 113350156
4-[1-(1-methylbenzimidazol-2-yl)ethylamino]butan-1-ol
CID 106840769
N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline
CID 43190024
2-ethyl-N-[1-(1-methylbenzimidazol-2-yl)ethyl]-2-methylsulfanylbutan-1-amine
CID 103911042
(1S)-1-(1-methylbenzimidazol-2-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 28671585
4-(4-methoxyphenyl)-N-[1-(1-methylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide
CID 86207187
N-[1-(1-methylbenzimidazol-2-yl)ethyl]propan-2-amine
CID 43190090
N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751102
N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide
CID 91640712
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115898492

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine?
The IUPAC name of (1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine (CID 97113655) is (1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine?
The canonical SMILES for (1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine is CCSC1(CN[C@@H](C)c2nc3ccccc3n2C)CCOCC1.
What is the InChIKey of (1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine?
The InChIKey is AEYZOKAGEYMMAH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-4-23-18(9-11-22-12-10-18)13-19-14(2)17-20-15-7-5-6-8-16(15)21(17)3/h5-8,14,19H,4,9-13H2,1-3H3/t14-/m0/s1.
What are the key properties of (1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine?
(1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine has a molecular weight of 333.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine is sourced from PubChem (CID 97113655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).