N-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide

C24H31N5O3S — CID 3344255

IUPACN-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
SMILESCOc1cccc(CNC(=S)N2CCC(c3nccn3Cc3c(C)noc3C)CC2)c1OC
InChIInChI=1S/C24H31N5O3S/c1-16-20(17(2)32-27-16)15-29-13-10-25-23(29)18-8-11-28(12-9-18)24(33)26-14-19-6-5-7-21(30-3)22(19)31-4/h5-7,10,13,18H,8-9,11-12,14-15H2,1-4H3,(H,26,33)
InChIKeyXWFFNVISZFNLAU-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.81
Rot. Bonds7

About N-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide

N-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide (PubChem CID 3344255) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
PubChem CID3344255
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
SMILESCOc1cccc(CNC(=S)N2CCC(c3nccn3Cc3c(C)noc3C)CC2)c1OC
InChIInChI=1S/C24H31N5O3S/c1-16-20(17(2)32-27-16)15-29-13-10-25-23(29)18-8-11-28(12-9-18)24(33)26-14-19-6-5-7-21(30-3)22(19)31-4/h5-7,10,13,18H,8-9,11-12,14-15H2,1-4H3,(H,26,33)
InChIKeyXWFFNVISZFNLAU-UHFFFAOYSA-N
XLogP3.81
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate
CID 3868150
1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 5015413
1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one
CID 5014567
(5-butyl-2-pyridinyl)-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 3779683
[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 3815276
4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
CID 3786702
1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3252028
4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 3748440
ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate
CID 3870720
4-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 92732438
N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3353571
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 37177459

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide (CID 3344255) is N-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide is COc1cccc(CNC(=S)N2CCC(c3nccn3Cc3c(C)noc3C)CC2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?
The InChIKey is XWFFNVISZFNLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-16-20(17(2)32-27-16)15-29-13-10-25-23(29)18-8-11-28(12-9-18)24(33)26-14-19-6-5-7-21(30-3)22(19)31-4/h5-7,10,13,18H,8-9,11-12,14-15H2,1-4H3,(H,26,33).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?
N-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide has a molecular weight of 469.61 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 3344255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).