N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide

C25H32N6OS — CID 155277588

IUPACN-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide
SMILESCCc1nc2sc(C(=O)NCCc3ccc(N4C[C@H]5CC[C@@H](C4)N5)cc3)c(NC)c2nc1C
InChIInChI=1S/C25H32N6OS/c1-4-20-15(2)28-22-21(26-3)23(33-25(22)30-20)24(32)27-12-11-16-5-9-19(10-6-16)31-13-17-7-8-18(14-31)29-17/h5-6,9-10,17-18,26,29H,4,7-8,11-14H2,1-3H3,(H,27,32)/t17-,18+
InChIKeyYJHVQVIONZZENB-HDICACEKSA-N
MW464.64 g/mol
LogP3.52
Rot. Bonds7

About N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide

N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 155277588) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide
PubChem CID155277588
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC NameN-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide
SMILESCCc1nc2sc(C(=O)NCCc3ccc(N4C[C@H]5CC[C@@H](C4)N5)cc3)c(NC)c2nc1C
InChIInChI=1S/C25H32N6OS/c1-4-20-15(2)28-22-21(26-3)23(33-25(22)30-20)24(32)27-12-11-16-5-9-19(10-6-16)31-13-17-7-8-18(14-31)29-17/h5-6,9-10,17-18,26,29H,4,7-8,11-14H2,1-3H3,(H,27,32)/t17-,18+
InChIKeyYJHVQVIONZZENB-HDICACEKSA-N
XLogP3.52
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide (CID 155277588) is N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide is CCc1nc2sc(C(=O)NCCc3ccc(N4C[C@H]5CC[C@@H](C4)N5)cc3)c(NC)c2nc1C.
What is the InChIKey of N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is YJHVQVIONZZENB-HDICACEKSA-N. The full InChI is InChI=1S/C25H32N6OS/c1-4-20-15(2)28-22-21(26-3)23(33-25(22)30-20)24(32)27-12-11-16-5-9-19(10-6-16)31-13-17-7-8-18(14-31)29-17/h5-6,9-10,17-18,26,29H,4,7-8,11-14H2,1-3H3,(H,27,32)/t17-,18+.
What are the key properties of N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide?
N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 464.64 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 155277588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).