N-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide

C17H21N3O2S — CID 71687124

IUPACN-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(CN2C[C@@H](NC(=O)c3cccnc3)C[C@H]2CO)s1
InChIInChI=1S/C17H21N3O2S/c1-12-4-5-16(23-12)10-20-9-14(7-15(20)11-21)19-17(22)13-3-2-6-18-8-13/h2-6,8,14-15,21H,7,9-11H2,1H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyPLXZJAVXWUJVMP-GJZGRUSLSA-N
MW331.44 g/mol
LogP1.82
Rot. Bonds5

About N-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide

N-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 71687124) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID71687124
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(CN2C[C@@H](NC(=O)c3cccnc3)C[C@H]2CO)s1
InChIInChI=1S/C17H21N3O2S/c1-12-4-5-16(23-12)10-20-9-14(7-15(20)11-21)19-17(22)13-3-2-6-18-8-13/h2-6,8,14-15,21H,7,9-11H2,1H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyPLXZJAVXWUJVMP-GJZGRUSLSA-N
XLogP1.82
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(hydroxymethyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 156610649
N-[(3S,5S)-5-(hydroxymethyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 71687127
N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 71687130
N-[5-(5-methylthiophen-2-yl)pyrazolidin-3-yl]pyridine-3-carboxamide
CID 75617091
N-[2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrazol-3-yl]pyridine-3-carboxamide
CID 42567771
N-(oxetan-3-yl)pyridine-3-carboxamide
CID 66910448
N-cyclopentylpyridine-3-carboxamide
CID 805532
N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide
CID 99987360
N-(4-ethylcyclohexyl)pyridine-3-carboxamide
CID 25237064
(2S,4S)-N-ethyl-4-[(5-methylthiophene-3-carbonyl)amino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 72842223
N-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide
CID 3218770
N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-hydroxypropanoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 72854792

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide (CID 71687124) is N-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide is Cc1ccc(CN2C[C@@H](NC(=O)c3cccnc3)C[C@H]2CO)s1.
What is the InChIKey of N-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is PLXZJAVXWUJVMP-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-4-5-16(23-12)10-20-9-14(7-15(20)11-21)19-17(22)13-3-2-6-18-8-13/h2-6,8,14-15,21H,7,9-11H2,1H3,(H,19,22)/t14-,15-/m0/s1.
What are the key properties of N-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
N-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 71687124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).