N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine

C22H21FN4OS2 — CID 147051080

IUPACN-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine
SMILESCN1CC[C@H](c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)[C@]12CCOC2
InChIInChI=1S/C22H21FN4OS2/c1-27-6-3-14(22(27)4-7-28-11-22)19-8-13-16(2-5-24-21(13)30-19)26-17-10-18-20(9-15(17)23)29-12-25-18/h2,5,8-10,12,14H,3-4,6-7,11H2,1H3,(H,24,26)/t14-,22-/m1/s1
InChIKeyBBHWZNXVAWFVJY-JLCFBVMHSA-N
MW440.57 g/mol
LogP5.37
Rot. Bonds3

About N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine

N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine (PubChem CID 147051080) has the molecular formula C22H21FN4OS2 and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine
PubChem CID147051080
Molecular FormulaC22H21FN4OS2
Molecular Weight440.57 g/mol
Exact Mass440.11
IUPAC NameN-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine
SMILESCN1CC[C@H](c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)[C@]12CCOC2
InChIInChI=1S/C22H21FN4OS2/c1-27-6-3-14(22(27)4-7-28-11-22)19-8-13-16(2-5-24-21(13)30-19)26-17-10-18-20(9-15(17)23)29-12-25-18/h2,5,8-10,12,14H,3-4,6-7,11H2,1H3,(H,24,26)/t14-,22-/m1/s1
InChIKeyBBHWZNXVAWFVJY-JLCFBVMHSA-N
XLogP5.37
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine (CID 147051080) is N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine is CN1CC[C@H](c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)[C@]12CCOC2.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine?
The InChIKey is BBHWZNXVAWFVJY-JLCFBVMHSA-N. The full InChI is InChI=1S/C22H21FN4OS2/c1-27-6-3-14(22(27)4-7-28-11-22)19-8-13-16(2-5-24-21(13)30-19)26-17-10-18-20(9-15(17)23)29-12-25-18/h2,5,8-10,12,14H,3-4,6-7,11H2,1H3,(H,24,26)/t14-,22-/m1/s1.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine?
N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine has a molecular weight of 440.57 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(4S,5S)-1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 147051080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).