N-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

C17H18N4O2S — CID 118740360

IUPACN-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CN(Cc2cccc3[nH]ccc23)C[C@H]1O)c1cscn1
InChIInChI=1S/C17H18N4O2S/c22-16-8-21(6-11-2-1-3-13-12(11)4-5-18-13)7-14(16)20-17(23)15-9-24-10-19-15/h1-5,9-10,14,16,18,22H,6-8H2,(H,20,23)/t14-,16-/m1/s1
InChIKeyXGOSBMYYIKBFDY-GDBMZVCRSA-N
MW342.42 g/mol
LogP1.60
Rot. Bonds4

About N-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

N-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 118740360) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID118740360
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CN(Cc2cccc3[nH]ccc23)C[C@H]1O)c1cscn1
InChIInChI=1S/C17H18N4O2S/c22-16-8-21(6-11-2-1-3-13-12(11)4-5-18-13)7-14(16)20-17(23)15-9-24-10-19-15/h1-5,9-10,14,16,18,22H,6-8H2,(H,20,23)/t14-,16-/m1/s1
InChIKeyXGOSBMYYIKBFDY-GDBMZVCRSA-N
XLogP1.60
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (CID 118740360) is N-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is O=C(N[C@@H]1CN(Cc2cccc3[nH]ccc23)C[C@H]1O)c1cscn1.
What is the InChIKey of N-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is XGOSBMYYIKBFDY-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-16-8-21(6-11-2-1-3-13-12(11)4-5-18-13)7-14(16)20-17(23)15-9-24-10-19-15/h1-5,9-10,14,16,18,22H,6-8H2,(H,20,23)/t14-,16-/m1/s1.
What are the key properties of N-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
N-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118740360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).