[3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate

C20H23N5O4S2 — CID 69132561

IUPAC[3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate
SMILESCS(=O)(=O)c1ccc(-c2cc(N3CCC(N)CC3)nc3sc(OC(N)=O)c(N)c23)cc1
InChIInChI=1S/C20H23N5O4S2/c1-31(27,28)13-4-2-11(3-5-13)14-10-15(25-8-6-12(21)7-9-25)24-18-16(14)17(22)19(30-18)29-20(23)26/h2-5,10,12H,6-9,21-22H2,1H3,(H2,23,26)
InChIKeyGTOHTGRQLGTKIZ-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.33
Rot. Bonds4

About [3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate

[3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate (PubChem CID 69132561) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate.

Molecular Properties

Compound Name[3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate
PubChem CID69132561
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC Name[3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate
SMILESCS(=O)(=O)c1ccc(-c2cc(N3CCC(N)CC3)nc3sc(OC(N)=O)c(N)c23)cc1
InChIInChI=1S/C20H23N5O4S2/c1-31(27,28)13-4-2-11(3-5-13)14-10-15(25-8-6-12(21)7-9-25)24-18-16(14)17(22)19(30-18)29-20(23)26/h2-5,10,12H,6-9,21-22H2,1H3,(H2,23,26)
InChIKeyGTOHTGRQLGTKIZ-UHFFFAOYSA-N
XLogP2.33
TPSA154.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[3-amino-6-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate
CID 69132118
3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 142840255
1-[2-amino-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]piperidin-4-ol
CID 141280230
3-amino-6-(4-aminopiperidin-1-yl)thieno[2,3-b]pyridine-2,4-dicarboxylic acid
CID 22269198
3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid
CID 22278563
3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid
CID 22278581
[3-amino-6-(4-fluorophenyl)-4-methylthieno[2,3-b]pyridin-2-yl] carbamate
CID 23109671
3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid
CID 22269335
3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(3-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid
CID 22278572
3-amino-4,6-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 984123
3-amino-6-[(3S)-3-aminopyrrolidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 23400853
3-amino-6-(4-hydroxypiperidin-1-yl)-4-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide
CID 10450537

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate?
The IUPAC name of [3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate (CID 69132561) is [3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate.
What is the SMILES notation for [3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate?
The canonical SMILES for [3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate is CS(=O)(=O)c1ccc(-c2cc(N3CCC(N)CC3)nc3sc(OC(N)=O)c(N)c23)cc1.
What is the InChIKey of [3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate?
The InChIKey is GTOHTGRQLGTKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-31(27,28)13-4-2-11(3-5-13)14-10-15(25-8-6-12(21)7-9-25)24-18-16(14)17(22)19(30-18)29-20(23)26/h2-5,10,12H,6-9,21-22H2,1H3,(H2,23,26).
What are the key properties of [3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate?
[3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate has a molecular weight of 461.57 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate is sourced from PubChem (CID 69132561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).