N-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide

C16H22N4O3S — CID 46990475

IUPACN-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOCc1cc(CN(C)C(=O)C(C)(C)NC(=O)c2cccs2)[nH]n1
InChIInChI=1S/C16H22N4O3S/c1-16(2,17-14(21)13-6-5-7-24-13)15(22)20(3)9-11-8-12(10-23-4)19-18-11/h5-8H,9-10H2,1-4H3,(H,17,21)(H,18,19)
InChIKeyKLIFPVAOQQEMAO-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.78
Rot. Bonds7

About N-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 46990475) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID46990475
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC NameN-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOCc1cc(CN(C)C(=O)C(C)(C)NC(=O)c2cccs2)[nH]n1
InChIInChI=1S/C16H22N4O3S/c1-16(2,17-14(21)13-6-5-7-24-13)15(22)20(3)9-11-8-12(10-23-4)19-18-11/h5-8H,9-10H2,1-4H3,(H,17,21)(H,18,19)
InChIKeyKLIFPVAOQQEMAO-UHFFFAOYSA-N
XLogP1.78
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6R,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90677845
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-methyl-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 67315430
5-(1-cyclopentyl-2-pyrrolidinyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-thiophenecarboxamide
CID 45215067
N-{2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide
CID 50950024
N-{[5-(Methoxymethyl)-1H-pyrazol-3-YL]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 56744209
5-tert-butyl-N-{2-[2-oxo-5-(thiophen-2-yl)-1,3,4-oxadiazol-3-yl]ethyl}-2H-pyrazole-3-carboxamide
CID 126471364
(6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57047484
ethyl 5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate
CID 69253669
5-[(2S)-1-cyclopentylpyrrolidin-2-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]thiophene-2-carboxamide
CID 31044711
5-[(2R)-1-cyclopentylpyrrolidin-2-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]thiophene-2-carboxamide
CID 31044715
Methyl 5-{2-methyl-2-[(2-thienylcarbonyl)amino]propanoyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50953254
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-2-[(3-methylthiophen-2-yl)methylamino]benzamide
CID 50974908

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 46990475) is N-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide is COCc1cc(CN(C)C(=O)C(C)(C)NC(=O)c2cccs2)[nH]n1.
What is the InChIKey of N-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is KLIFPVAOQQEMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-16(2,17-14(21)13-6-5-7-24-13)15(22)20(3)9-11-8-12(10-23-4)19-18-11/h5-8H,9-10H2,1-4H3,(H,17,21)(H,18,19).
What are the key properties of N-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylamino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 46990475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).