3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C25H31N5OS — CID 147349893

IUPAC3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCc1cc(CCNC(=O)c2sc3nc(C)ccc3c2N)ccc1N1CC2CCC(C1)N2
InChIInChI=1S/C25H31N5OS/c1-3-17-12-16(5-9-21(17)30-13-18-6-7-19(14-30)29-18)10-11-27-24(31)23-22(26)20-8-4-15(2)28-25(20)32-23/h4-5,8-9,12,18-19,29H,3,6-7,10-11,13-14,26H2,1-2H3,(H,27,31)
InChIKeyDFEFLNZDQGTJML-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.66
Rot. Bonds6

About 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 147349893) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID147349893
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCc1cc(CCNC(=O)c2sc3nc(C)ccc3c2N)ccc1N1CC2CCC(C1)N2
InChIInChI=1S/C25H31N5OS/c1-3-17-12-16(5-9-21(17)30-13-18-6-7-19(14-30)29-18)10-11-27-24(31)23-22(26)20-8-4-15(2)28-25(20)32-23/h4-5,8-9,12,18-19,29H,3,6-7,10-11,13-14,26H2,1-2H3,(H,27,31)
InChIKeyDFEFLNZDQGTJML-UHFFFAOYSA-N
XLogP3.66
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 147349893) is 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is CCc1cc(CCNC(=O)c2sc3nc(C)ccc3c2N)ccc1N1CC2CCC(C1)N2.
What is the InChIKey of 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is DFEFLNZDQGTJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-3-17-12-16(5-9-21(17)30-13-18-6-7-19(14-30)29-18)10-11-27-24(31)23-22(26)20-8-4-15(2)28-25(20)32-23/h4-5,8-9,12,18-19,29H,3,6-7,10-11,13-14,26H2,1-2H3,(H,27,31).
What are the key properties of 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-ethylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 147349893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).