N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide

C18H18N4O2S — CID 110133376

IUPACN-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide
SMILESO=C(N[C@@H]1CN(Cc2cc3ccccc3s2)C[C@H]1O)c1cnccn1
InChIInChI=1S/C18H18N4O2S/c23-16-11-22(9-13-7-12-3-1-2-4-17(12)25-13)10-15(16)21-18(24)14-8-19-5-6-20-14/h1-8,15-16,23H,9-11H2,(H,21,24)/t15-,16-/m1/s1
InChIKeyYNUJPMQGXPKRLV-HZPDHXFCSA-N
MW354.44 g/mol
LogP1.67
Rot. Bonds4

About N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide

N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide (PubChem CID 110133376) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide
PubChem CID110133376
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide
SMILESO=C(N[C@@H]1CN(Cc2cc3ccccc3s2)C[C@H]1O)c1cnccn1
InChIInChI=1S/C18H18N4O2S/c23-16-11-22(9-13-7-12-3-1-2-4-17(12)25-13)10-15(16)21-18(24)14-8-19-5-6-20-14/h1-8,15-16,23H,9-11H2,(H,21,24)/t15-,16-/m1/s1
InChIKeyYNUJPMQGXPKRLV-HZPDHXFCSA-N
XLogP1.67
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4R)-4-hydroxy-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 110133360
N-[(3R,4R)-4-hydroxy-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 110133362
N-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 110133335
N-[(3R,4R)-4-hydroxy-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 110133345
N-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
CID 70704731
N-[(3R,4R)-3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]pyrazine-2-carboxamide
CID 70773403
N-[(3R,4R)-1-[(4-ethylphenyl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
CID 70706579
1-benzothiophen-2-yl(pyrazin-2-yl)methanone
CID 114973147
N-[(3R,4R)-3-hydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 70765396
2-[(2R)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrazine
CID 124961471
2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide
CID 175189362
N-[(3R,4R)-3-hydroxy-1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 70757296

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide (CID 110133376) is N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide is O=C(N[C@@H]1CN(Cc2cc3ccccc3s2)C[C@H]1O)c1cnccn1.
What is the InChIKey of N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide?
The InChIKey is YNUJPMQGXPKRLV-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-16-11-22(9-13-7-12-3-1-2-4-17(12)25-13)10-15(16)21-18(24)14-8-19-5-6-20-14/h1-8,15-16,23H,9-11H2,(H,21,24)/t15-,16-/m1/s1.
What are the key properties of N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide?
N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 110133376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).