N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide

C19H26N4O2S — CID 122512171

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)NCSCc2c(C)noc2C)CC1
InChIInChI=1S/C19H26N4O2S/c1-14-6-4-5-7-18(14)22-8-10-23(11-9-22)19(24)20-13-26-12-17-15(2)21-25-16(17)3/h4-7H,8-13H2,1-3H3,(H,20,24)
InChIKeyMGVCMFIRLKTSOR-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.32
Rot. Bonds5

About N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide (PubChem CID 122512171) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide
PubChem CID122512171
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)NCSCc2c(C)noc2C)CC1
InChIInChI=1S/C19H26N4O2S/c1-14-6-4-5-7-18(14)22-8-10-23(11-9-22)19(24)20-13-26-12-17-15(2)21-25-16(17)3/h4-7H,8-13H2,1-3H3,(H,20,24)
InChIKeyMGVCMFIRLKTSOR-UHFFFAOYSA-N
XLogP3.32
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 154738700
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 8897600
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 60623823
N-(methylcarbamoyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 3066930
4-(2-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboxamide
CID 18129548
N-[2-(furan-2-yl)ethyl]-4-(2-methylphenyl)piperazine-1-carboxamide
CID 18106072
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 30752824
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 86980040
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 55374163
4-(2-methylphenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
CID 18129546
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid
CID 82178409
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide
CID 110909081

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide (CID 122512171) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide is Cc1ccccc1N1CCN(C(=O)NCSCc2c(C)noc2C)CC1.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide?
The InChIKey is MGVCMFIRLKTSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-14-6-4-5-7-18(14)22-8-10-23(11-9-22)19(24)20-13-26-12-17-15(2)21-25-16(17)3/h4-7H,8-13H2,1-3H3,(H,20,24).
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide has a molecular weight of 374.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 122512171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).