[3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate

C22H27N7O3S — CID 69131671

IUPAC[3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate
SMILESCCCc1cc(N2CCN(C(=O)NNc3ccccc3)CC2)nc2sc(OC(N)=O)c(N)c12
InChIInChI=1S/C22H27N7O3S/c1-2-6-14-13-16(25-19-17(14)18(23)20(33-19)32-21(24)30)28-9-11-29(12-10-28)22(31)27-26-15-7-4-3-5-8-15/h3-5,7-8,13,26H,2,6,9-12,23H2,1H3,(H2,24,30)(H,27,31)
InChIKeyAHSDTAZSUPVUNS-UHFFFAOYSA-N
MW469.57 g/mol
LogP3.15
Rot. Bonds6

About [3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate

[3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate (PubChem CID 69131671) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is [3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate.

Molecular Properties

Compound Name[3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate
PubChem CID69131671
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name[3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate
SMILESCCCc1cc(N2CCN(C(=O)NNc3ccccc3)CC2)nc2sc(OC(N)=O)c(N)c12
InChIInChI=1S/C22H27N7O3S/c1-2-6-14-13-16(25-19-17(14)18(23)20(33-19)32-21(24)30)28-9-11-29(12-10-28)22(31)27-26-15-7-4-3-5-8-15/h3-5,7-8,13,26H,2,6,9-12,23H2,1H3,(H2,24,30)(H,27,31)
InChIKeyAHSDTAZSUPVUNS-UHFFFAOYSA-N
XLogP3.15
TPSA138.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate?
The IUPAC name of [3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate (CID 69131671) is [3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate.
What is the SMILES notation for [3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate?
The canonical SMILES for [3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate is CCCc1cc(N2CCN(C(=O)NNc3ccccc3)CC2)nc2sc(OC(N)=O)c(N)c12.
What is the InChIKey of [3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate?
The InChIKey is AHSDTAZSUPVUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-2-6-14-13-16(25-19-17(14)18(23)20(33-19)32-21(24)30)28-9-11-29(12-10-28)22(31)27-26-15-7-4-3-5-8-15/h3-5,7-8,13,26H,2,6,9-12,23H2,1H3,(H2,24,30)(H,27,31).
What are the key properties of [3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate?
[3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate has a molecular weight of 469.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-[4-(anilinocarbamoyl)piperazin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate is sourced from PubChem (CID 69131671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).