(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide

C19H25N3OS — CID 7247470

IUPAC(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
SMILESCc1ccc2nc(S[C@H](C)C(=O)NCCC3=CCCCC3)[nH]c2c1
InChIInChI=1S/C19H25N3OS/c1-13-8-9-16-17(12-13)22-19(21-16)24-14(2)18(23)20-11-10-15-6-4-3-5-7-15/h6,8-9,12,14H,3-5,7,10-11H2,1-2H3,(H,20,23)(H,21,22)/t14-/m1/s1
InChIKeyZSECLDLGKGXCDQ-CQSZACIVSA-N
MW343.50 g/mol
LogP4.36
Rot. Bonds6

About (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide

(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide (PubChem CID 7247470) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
PubChem CID7247470
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
SMILESCc1ccc2nc(S[C@H](C)C(=O)NCCC3=CCCCC3)[nH]c2c1
InChIInChI=1S/C19H25N3OS/c1-13-8-9-16-17(12-13)22-19(21-16)24-14(2)18(23)20-11-10-15-6-4-3-5-7-15/h6,8-9,12,14H,3-5,7,10-11H2,1-2H3,(H,20,23)(H,21,22)/t14-/m1/s1
InChIKeyZSECLDLGKGXCDQ-CQSZACIVSA-N
XLogP4.36
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4814925
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 17437931
(2R)-N-cyclopentyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2085547
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818262
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 112777640
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 4814912
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7754265
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 46629807
1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea
CID 19703316
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 17380333
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18076608
N-(2-methoxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4216988

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide (CID 7247470) is (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide is Cc1ccc2nc(S[C@H](C)C(=O)NCCC3=CCCCC3)[nH]c2c1.
What is the InChIKey of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The InChIKey is ZSECLDLGKGXCDQ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-13-8-9-16-17(12-13)22-19(21-16)24-14(2)18(23)20-11-10-15-6-4-3-5-7-15/h6,8-9,12,14H,3-5,7,10-11H2,1-2H3,(H,20,23)(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide?
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide has a molecular weight of 343.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 7247470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).