(2S)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide

C23H23N5O3S — CID 126699988

IUPAC(2S)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Oc1cc2c3c(c1)nc(-c1ccc4nc(N)sc4c1)n3CCCCO2)C1CC1
InChIInChI=1S/C23H23N5O3S/c24-21(29)20(12-3-4-12)31-14-10-16-19-17(11-14)30-8-2-1-7-28(19)22(26-16)13-5-6-15-18(9-13)32-23(25)27-15/h5-6,9-12,20H,1-4,7-8H2,(H2,24,29)(H2,25,27)/t20-/m0/s1
InChIKeyTXIVOMAGVACXTL-FQEVSTJZSA-N
MW449.54 g/mol
LogP3.71
Rot. Bonds5

About (2S)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide

(2S)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide (PubChem CID 126699988) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide
PubChem CID126699988
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name(2S)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Oc1cc2c3c(c1)nc(-c1ccc4nc(N)sc4c1)n3CCCCO2)C1CC1
InChIInChI=1S/C23H23N5O3S/c24-21(29)20(12-3-4-12)31-14-10-16-19-17(11-14)30-8-2-1-7-28(19)22(26-16)13-5-6-15-18(9-13)32-23(25)27-15/h5-6,9-12,20H,1-4,7-8H2,(H2,24,29)(H2,25,27)/t20-/m0/s1
InChIKeyTXIVOMAGVACXTL-FQEVSTJZSA-N
XLogP3.71
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),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-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide?
The IUPAC name of (2S)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide (CID 126699988) is (2S)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide.
What is the SMILES notation for (2S)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide?
The canonical SMILES for (2S)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide is NC(=O)[C@@H](Oc1cc2c3c(c1)nc(-c1ccc4nc(N)sc4c1)n3CCCCO2)C1CC1.
What is the InChIKey of (2S)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide?
The InChIKey is TXIVOMAGVACXTL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N5O3S/c24-21(29)20(12-3-4-12)31-14-10-16-19-17(11-14)30-8-2-1-7-28(19)22(26-16)13-5-6-15-18(9-13)32-23(25)27-15/h5-6,9-12,20H,1-4,7-8H2,(H2,24,29)(H2,25,27)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide?
(2S)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide has a molecular weight of 449.54 g/mol, XLogP of 3.71, 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-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]-2-cyclopropylacetamide is sourced from PubChem (CID 126699988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).