2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide

C21H25N5O3S2 — CID 52948516

IUPAC2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)c1
InChIInChI=1S/C21H25N5O3S2/c1-26(2)31(28,29)15-7-3-5-13(9-15)18-10-16-19(30-18)17(20(22)27)12-24-21(16)25-14-6-4-8-23-11-14/h3,5,7,9-10,12,14,23H,4,6,8,11H2,1-2H3,(H2,22,27)(H,24,25)/t14-/m0/s1
InChIKeyWVIBVXYNASVWTL-AWEZNQCLSA-N
MW459.60 g/mol
LogP2.48
Rot. Bonds6

About 2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide

2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 52948516) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
PubChem CID52948516
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)c1
InChIInChI=1S/C21H25N5O3S2/c1-26(2)31(28,29)15-7-3-5-13(9-15)18-10-16-19(30-18)17(20(22)27)12-24-21(16)25-14-6-4-8-23-11-14/h3,5,7,9-10,12,14,23H,4,6,8,11H2,1-2H3,(H2,22,27)(H,24,25)/t14-/m0/s1
InChIKeyWVIBVXYNASVWTL-AWEZNQCLSA-N
XLogP2.48
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide (CID 52948516) is 2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide is CN(C)S(=O)(=O)c1cccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)c1.
What is the InChIKey of 2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is WVIBVXYNASVWTL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-26(2)31(28,29)15-7-3-5-13(9-15)18-10-16-19(30-18)17(20(22)27)12-24-21(16)25-14-6-4-8-23-11-14/h3,5,7,9-10,12,14,23H,4,6,8,11H2,1-2H3,(H2,22,27)(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 459.60 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylsulfamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 52948516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).