(2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide

C24H31N3O2S — CID 7173088

IUPAC(2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCCCCCCn1c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)nc2ccccc21
InChIInChI=1S/C24H31N3O2S/c1-4-5-6-9-16-27-22-11-8-7-10-21(22)26-24(27)30-18(2)23(28)25-17-19-12-14-20(29-3)15-13-19/h7-8,10-15,18H,4-6,9,16-17H2,1-3H3,(H,25,28)/t18-/m1/s1
InChIKeyMLMLDBLCSMYIEX-GOSISDBHSA-N
MW425.60 g/mol
LogP5.42
Rot. Bonds11

About (2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide

(2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 7173088) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is (2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID7173088
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name(2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCCCCCCn1c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)nc2ccccc21
InChIInChI=1S/C24H31N3O2S/c1-4-5-6-9-16-27-22-11-8-7-10-21(22)26-24(27)30-18(2)23(28)25-17-19-12-14-20(29-3)15-13-19/h7-8,10-15,18H,4-6,9,16-17H2,1-3H3,(H,25,28)/t18-/m1/s1
InChIKeyMLMLDBLCSMYIEX-GOSISDBHSA-N
XLogP5.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-benzyl-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 40633499
N-[2-(4-methoxyphenyl)ethyl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 51234522
N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 55424171
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 43014538
2-(4-methoxyphenyl)-N-[1-(1-octadecylbenzimidazol-2-yl)ethyl]acetamide
CID 16972683
N-[(4-chlorophenyl)methyl]-2-(1-hexylbenzimidazol-2-yl)sulfanylacetamide
CID 7173108
(2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide
CID 2086283
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 46567728
(2R)-N-(ethylcarbamoyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2571317
N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46646864
(2R)-N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2080305
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 46618238

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide (CID 7173088) is (2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide is CCCCCCn1c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)nc2ccccc21.
What is the InChIKey of (2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is MLMLDBLCSMYIEX-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-4-5-6-9-16-27-22-11-8-7-10-21(22)26-24(27)30-18(2)23(28)25-17-19-12-14-20(29-3)15-13-19/h7-8,10-15,18H,4-6,9,16-17H2,1-3H3,(H,25,28)/t18-/m1/s1.
What are the key properties of (2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
(2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 425.60 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 7173088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).