N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide

C16H20N4O2S — CID 124980816

IUPACN-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide
SMILESCc1cc(N2CC[C@@](O)(CN(C)C(=O)c3ccsc3)C2)ncn1
InChIInChI=1S/C16H20N4O2S/c1-12-7-14(18-11-17-12)20-5-4-16(22,10-20)9-19(2)15(21)13-3-6-23-8-13/h3,6-8,11,22H,4-5,9-10H2,1-2H3/t16-/m1/s1
InChIKeyMLQAFDPMYFFNMA-MRXNPFEDSA-N
MW332.43 g/mol
LogP1.56
Rot. Bonds4

About N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide

N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide (PubChem CID 124980816) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide
PubChem CID124980816
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide
SMILESCc1cc(N2CC[C@@](O)(CN(C)C(=O)c3ccsc3)C2)ncn1
InChIInChI=1S/C16H20N4O2S/c1-12-7-14(18-11-17-12)20-5-4-16(22,10-20)9-19(2)15(21)13-3-6-23-8-13/h3,6-8,11,22H,4-5,9-10H2,1-2H3/t16-/m1/s1
InChIKeyMLQAFDPMYFFNMA-MRXNPFEDSA-N
XLogP1.56
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide
CID 110124391
N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
CID 124976909
N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 125003057
N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylpyridazine-3-carboxamide
CID 124991567
N-[[(3R)-3-hydroxy-1-pyridin-2-ylpiperidin-3-yl]methyl]-N-methylthiophene-3-carboxamide
CID 124996231
N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylthiophene-3-carboxamide
CID 124984347
N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
CID 124998894
N-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 124971244
N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-6-methylpyridine-2-carboxamide
CID 124957441
N-[[(3R)-3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 124961883
N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]thiophene-3-carboxamide
CID 133298747
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide
CID 124966338

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide?
The IUPAC name of N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide (CID 124980816) is N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide?
The canonical SMILES for N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide is Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3ccsc3)C2)ncn1.
What is the InChIKey of N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide?
The InChIKey is MLQAFDPMYFFNMA-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-12-7-14(18-11-17-12)20-5-4-16(22,10-20)9-19(2)15(21)13-3-6-23-8-13/h3,6-8,11,22H,4-5,9-10H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide?
N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 124980816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).