2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide

C16H21N5O2S — CID 95609359

IUPAC2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide
SMILESC[C@H](C(=O)Nc1sccc1C(N)=O)N1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C16H21N5O2S/c1-11(15(23)19-16-13(14(17)22)5-9-24-16)21-8-2-4-12(21)10-20-7-3-6-18-20/h3,5-7,9,11-12H,2,4,8,10H2,1H3,(H2,17,22)(H,19,23)/t11-,12-/m1/s1
InChIKeyJJNHJOLOOLLNGA-VXGBXAGGSA-N
MW347.44 g/mol
LogP1.54
Rot. Bonds6

About 2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide

2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide (PubChem CID 95609359) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide
PubChem CID95609359
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide
SMILESC[C@H](C(=O)Nc1sccc1C(N)=O)N1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C16H21N5O2S/c1-11(15(23)19-16-13(14(17)22)5-9-24-16)21-8-2-4-12(21)10-20-7-3-6-18-20/h3,5-7,9,11-12H,2,4,8,10H2,1H3,(H2,17,22)(H,19,23)/t11-,12-/m1/s1
InChIKeyJJNHJOLOOLLNGA-VXGBXAGGSA-N
XLogP1.54
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide (CID 95609359) is 2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide is C[C@H](C(=O)Nc1sccc1C(N)=O)N1CCC[C@@H]1Cn1cccn1.
What is the InChIKey of 2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide?
The InChIKey is JJNHJOLOOLLNGA-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-11(15(23)19-16-13(14(17)22)5-9-24-16)21-8-2-4-12(21)10-20-7-3-6-18-20/h3,5-7,9,11-12H,2,4,8,10H2,1H3,(H2,17,22)(H,19,23)/t11-,12-/m1/s1.
What are the key properties of 2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide?
2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 95609359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).