(1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C21H19N5O3S — CID 66787648

IUPAC(1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)N1C[C@@H]2C[C@H]1CN2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12
InChIInChI=1S/C21H19N5O3S/c22-20(27)26-10-13-6-14(26)9-25(13)8-12-11-28-17-7-15(3-4-16(12)17)29-21-24-19-18(30-21)2-1-5-23-19/h1-5,7,11,13-14H,6,8-10H2,(H2,22,27)/t13-,14-/m0/s1
InChIKeyJVVQBRWYHPYDSV-KBPBESRZSA-N
MW421.48 g/mol
LogP3.57
Rot. Bonds4

About (1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 66787648) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is (1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID66787648
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name(1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)N1C[C@@H]2C[C@H]1CN2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12
InChIInChI=1S/C21H19N5O3S/c22-20(27)26-10-13-6-14(26)9-25(13)8-12-11-28-17-7-15(3-4-16(12)17)29-21-24-19-18(30-21)2-1-5-23-19/h1-5,7,11,13-14H,6,8-10H2,(H2,22,27)/t13-,14-/m0/s1
InChIKeyJVVQBRWYHPYDSV-KBPBESRZSA-N
XLogP3.57
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 66787648) is (1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is NC(=O)N1C[C@@H]2C[C@H]1CN2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12.
What is the InChIKey of (1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is JVVQBRWYHPYDSV-KBPBESRZSA-N. The full InChI is InChI=1S/C21H19N5O3S/c22-20(27)26-10-13-6-14(26)9-25(13)8-12-11-28-17-7-15(3-4-16(12)17)29-21-24-19-18(30-21)2-1-5-23-19/h1-5,7,11,13-14H,6,8-10H2,(H2,22,27)/t13-,14-/m0/s1.
What are the key properties of (1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 66787648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).