(2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide

C21H18FN5O3S — CID 126699997

IUPAC(2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4nc(N)sc4c1)n3CCO2)C1CC1
InChIInChI=1S/C21H18FN5O3S/c22-12-5-10(6-15-16(12)26-21(24)31-15)20-25-13-7-11(30-18(19(23)28)9-1-2-9)8-14-17(13)27(20)3-4-29-14/h5-9,18H,1-4H2,(H2,23,28)(H2,24,26)/t18-/m0/s1
InChIKeySYOWUXQXLZDUIH-SFHVURJKSA-N
MW439.47 g/mol
LogP3.07
Rot. Bonds5

About (2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide

(2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide (PubChem CID 126699997) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide
PubChem CID126699997
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Name(2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4nc(N)sc4c1)n3CCO2)C1CC1
InChIInChI=1S/C21H18FN5O3S/c22-12-5-10(6-15-16(12)26-21(24)31-15)20-25-13-7-11(30-18(19(23)28)9-1-2-9)8-14-17(13)27(20)3-4-29-14/h5-9,18H,1-4H2,(H2,23,28)(H2,24,26)/t18-/m0/s1
InChIKeySYOWUXQXLZDUIH-SFHVURJKSA-N
XLogP3.07
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide?
The IUPAC name of (2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide (CID 126699997) is (2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide.
What is the SMILES notation for (2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide?
The canonical SMILES for (2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide is NC(=O)[C@@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4nc(N)sc4c1)n3CCO2)C1CC1.
What is the InChIKey of (2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide?
The InChIKey is SYOWUXQXLZDUIH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c22-12-5-10(6-15-16(12)26-21(24)31-15)20-25-13-7-11(30-18(19(23)28)9-1-2-9)8-14-17(13)27(20)3-4-29-14/h5-9,18H,1-4H2,(H2,23,28)(H2,24,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide?
(2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide has a molecular weight of 439.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide is sourced from PubChem (CID 126699997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).