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

C22H25N5O2S — CID 69131431

IUPAC[3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridin-2-yl] carbamate
SMILESCc1ccc(/C=C/c2cc(N3CCC(N)CC3)nc3sc(OC(N)=O)c(N)c23)cc1
InChIInChI=1S/C22H25N5O2S/c1-13-2-4-14(5-3-13)6-7-15-12-17(27-10-8-16(23)9-11-27)26-20-18(15)19(24)21(30-20)29-22(25)28/h2-7,12,16H,8-11,23-24H2,1H3,(H2,25,28)/b7-6+
InChIKeyNNKYFNDZGGGSIL-VOTSOKGWSA-N
MW423.54 g/mol
LogP3.74
Rot. Bonds4

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

[3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridin-2-yl] carbamate (PubChem CID 69131431) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is [3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridin-2-yl] carbamate.

Molecular Properties

Compound Name[3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridin-2-yl] carbamate
PubChem CID69131431
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name[3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridin-2-yl] carbamate
SMILESCc1ccc(/C=C/c2cc(N3CCC(N)CC3)nc3sc(OC(N)=O)c(N)c23)cc1
InChIInChI=1S/C22H25N5O2S/c1-13-2-4-14(5-3-13)6-7-15-12-17(27-10-8-16(23)9-11-27)26-20-18(15)19(24)21(30-20)29-22(25)28/h2-7,12,16H,8-11,23-24H2,1H3,(H2,25,28)/b7-6+
InChIKeyNNKYFNDZGGGSIL-VOTSOKGWSA-N
XLogP3.74
TPSA120.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridin-2-yl] carbamate?
The IUPAC name of [3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridin-2-yl] carbamate (CID 69131431) is [3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridin-2-yl] carbamate.
What is the SMILES notation for [3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridin-2-yl] carbamate?
The canonical SMILES for [3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridin-2-yl] carbamate is Cc1ccc(/C=C/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-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridin-2-yl] carbamate?
The InChIKey is NNKYFNDZGGGSIL-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-13-2-4-14(5-3-13)6-7-15-12-17(27-10-8-16(23)9-11-27)26-20-18(15)19(24)21(30-20)29-22(25)28/h2-7,12,16H,8-11,23-24H2,1H3,(H2,25,28)/b7-6+.
What are the key properties of [3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridin-2-yl] carbamate?
[3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridin-2-yl] carbamate has a molecular weight of 423.54 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridin-2-yl] carbamate is sourced from PubChem (CID 69131431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).