N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide

C21H29N3O3S — CID 95787672

IUPACN-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide
SMILESCC[C@@](C)(CCCNC(=O)c1ccc(-n2ccnc2SC)cc1)C1OCCO1
InChIInChI=1S/C21H29N3O3S/c1-4-21(2,19-26-14-15-27-19)10-5-11-22-18(25)16-6-8-17(9-7-16)24-13-12-23-20(24)28-3/h6-9,12-13,19H,4-5,10-11,14-15H2,1-3H3,(H,22,25)/t21-/m0/s1
InChIKeyCXGPUABJNDMYAC-NRFANRHFSA-N
MW403.55 g/mol
LogP3.89
Rot. Bonds9

About N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide

N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide (PubChem CID 95787672) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide
PubChem CID95787672
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide
SMILESCC[C@@](C)(CCCNC(=O)c1ccc(-n2ccnc2SC)cc1)C1OCCO1
InChIInChI=1S/C21H29N3O3S/c1-4-21(2,19-26-14-15-27-19)10-5-11-22-18(25)16-6-8-17(9-7-16)24-13-12-23-20(24)28-3/h6-9,12-13,19H,4-5,10-11,14-15H2,1-3H3,(H,22,25)/t21-/m0/s1
InChIKeyCXGPUABJNDMYAC-NRFANRHFSA-N
XLogP3.89
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide
CID 78887793
N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082358
N-[2-[[4-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]ethyl]furan-2-carboxamide
CID 55775678
N-[2-[(4-hydroxybenzoyl)amino]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55868220
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55959686
N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082361
3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55931176
4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53082289
4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide
CID 55777798
4-(2-methylsulfanylimidazol-1-yl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzamide
CID 78888342
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55775744
3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 47045716

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide?
The IUPAC name of N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide (CID 95787672) is N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide.
What is the SMILES notation for N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide?
The canonical SMILES for N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide is CC[C@@](C)(CCCNC(=O)c1ccc(-n2ccnc2SC)cc1)C1OCCO1.
What is the InChIKey of N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide?
The InChIKey is CXGPUABJNDMYAC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-4-21(2,19-26-14-15-27-19)10-5-11-22-18(25)16-6-8-17(9-7-16)24-13-12-23-20(24)28-3/h6-9,12-13,19H,4-5,10-11,14-15H2,1-3H3,(H,22,25)/t21-/m0/s1.
What are the key properties of N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide?
N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide has a molecular weight of 403.55 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide is sourced from PubChem (CID 95787672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).