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

C23H26ClN5OS — CID 155542749

IUPAC3-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(Cl)c3)sc2n1
InChIInChI=1S/C23H26ClN5OS/c1-13-2-6-17-20(25)21(31-23(17)27-13)22(30)26-9-8-14-3-7-19(18(24)10-14)29-11-15-4-5-16(12-29)28-15/h2-3,6-7,10,15-16,28H,4-5,8-9,11-12,25H2,1H3,(H,26,30)
InChIKeyPZHJPZUPEVRKSR-UHFFFAOYSA-N
MW456.02 g/mol
LogP3.75
Rot. Bonds5

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

3-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155542749) has the molecular formula C23H26ClN5OS and a molecular weight of 456.02 g/mol. Its IUPAC name is 3-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID155542749
Molecular FormulaC23H26ClN5OS
Molecular Weight456.02 g/mol
Exact Mass455.15
IUPAC Name3-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(Cl)c3)sc2n1
InChIInChI=1S/C23H26ClN5OS/c1-13-2-6-17-20(25)21(31-23(17)27-13)22(30)26-9-8-14-3-7-19(18(24)10-14)29-11-15-4-5-16(12-29)28-15/h2-3,6-7,10,15-16,28H,4-5,8-9,11-12,25H2,1H3,(H,26,30)
InChIKeyPZHJPZUPEVRKSR-UHFFFAOYSA-N
XLogP3.75
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.02
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 155542749) is 3-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(Cl)c3)sc2n1.
What is the InChIKey of 3-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is PZHJPZUPEVRKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5OS/c1-13-2-6-17-20(25)21(31-23(17)27-13)22(30)26-9-8-14-3-7-19(18(24)10-14)29-11-15-4-5-16(12-29)28-15/h2-3,6-7,10,15-16,28H,4-5,8-9,11-12,25H2,1H3,(H,26,30).
What are the key properties of 3-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 456.02 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155542749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).