trans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide

C21H17N5O3S2 — CID 162660181

IUPACtrans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccncc2s1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C21H17N5O3S2/c27-20(25-21-24-17-8-10-22-12-18(17)30-21)16-11-15(16)13-4-6-14(7-5-13)31(28,29)26-19-3-1-2-9-23-19/h1-10,12,15-16H,11H2,(H,23,26)(H,24,25,27)/t15-,16+/m0/s1
InChIKeyPXLAOJRRWUJJHK-JKSUJKDBSA-N
MW451.53 g/mol
LogP3.63
Rot. Bonds6

About trans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide (PubChem CID 162660181) has the molecular formula C21H17N5O3S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide
PubChem CID162660181
Molecular FormulaC21H17N5O3S2
Molecular Weight451.53 g/mol
Exact Mass451.08
IUPAC Nametrans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccncc2s1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C21H17N5O3S2/c27-20(25-21-24-17-8-10-22-12-18(17)30-21)16-11-15(16)13-4-6-14(7-5-13)31(28,29)26-19-3-1-2-9-23-19/h1-10,12,15-16H,11H2,(H,23,26)(H,24,25,27)/t15-,16+/m0/s1
InChIKeyPXLAOJRRWUJJHK-JKSUJKDBSA-N
XLogP3.63
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide (CID 162660181) is trans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide is O=C(Nc1nc2ccncc2s1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)Nc2ccccn2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is PXLAOJRRWUJJHK-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H17N5O3S2/c27-20(25-21-24-17-8-10-22-12-18(17)30-21)16-11-15(16)13-4-6-14(7-5-13)31(28,29)26-19-3-1-2-9-23-19/h1-10,12,15-16H,11H2,(H,23,26)(H,24,25,27)/t15-,16+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 162660181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).