N-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine

C28H39N5O2S2 — CID 162759772

IUPACN-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine
SMILESCCN(CC)Cc1ccc(-c2cc(NCCCN3CCN(S(=O)(=O)C4CC4)CC3)c3sccc3n2)cc1
InChIInChI=1S/C28H39N5O2S2/c1-3-31(4-2)21-22-6-8-23(9-7-22)26-20-27(28-25(30-26)12-19-36-28)29-13-5-14-32-15-17-33(18-16-32)37(34,35)24-10-11-24/h6-9,12,19-20,24H,3-5,10-11,13-18,21H2,1-2H3,(H,29,30)
InChIKeyUSCBOZOIBLTPAF-UHFFFAOYSA-N
MW541.79 g/mol
LogP4.72
Rot. Bonds12

About N-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine

N-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine (PubChem CID 162759772) has the molecular formula C28H39N5O2S2 and a molecular weight of 541.79 g/mol. Its IUPAC name is N-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound NameN-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine
PubChem CID162759772
Molecular FormulaC28H39N5O2S2
Molecular Weight541.79 g/mol
Exact Mass541.25
IUPAC NameN-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine
SMILESCCN(CC)Cc1ccc(-c2cc(NCCCN3CCN(S(=O)(=O)C4CC4)CC3)c3sccc3n2)cc1
InChIInChI=1S/C28H39N5O2S2/c1-3-31(4-2)21-22-6-8-23(9-7-22)26-20-27(28-25(30-26)12-19-36-28)29-13-5-14-32-15-17-33(18-16-32)37(34,35)24-10-11-24/h6-9,12,19-20,24H,3-5,10-11,13-18,21H2,1-2H3,(H,29,30)
InChIKeyUSCBOZOIBLTPAF-UHFFFAOYSA-N
XLogP4.72
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.79
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine?
The IUPAC name of N-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine (CID 162759772) is N-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for N-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine?
The canonical SMILES for N-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine is CCN(CC)Cc1ccc(-c2cc(NCCCN3CCN(S(=O)(=O)C4CC4)CC3)c3sccc3n2)cc1.
What is the InChIKey of N-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine?
The InChIKey is USCBOZOIBLTPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2S2/c1-3-31(4-2)21-22-6-8-23(9-7-22)26-20-27(28-25(30-26)12-19-36-28)29-13-5-14-32-15-17-33(18-16-32)37(34,35)24-10-11-24/h6-9,12,19-20,24H,3-5,10-11,13-18,21H2,1-2H3,(H,29,30).
What are the key properties of N-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine?
N-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine has a molecular weight of 541.79 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopropylsulfonylpiperazin-1-yl)propyl]-5-[4-(diethylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 162759772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).