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

C23H24N6O2S — CID 126701007

IUPAC(2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4sc(N)nc4c1)n3CCCCO2)C1CC1
InChIInChI=1S/C23H24N6O2S/c24-21(30)19(12-3-4-12)26-14-10-16-20-17(11-14)31-8-2-1-7-29(20)22(27-16)13-5-6-18-15(9-13)28-23(25)32-18/h5-6,9-12,19,26H,1-4,7-8H2,(H2,24,30)(H2,25,28)/t19-/m0/s1
InChIKeyWCSZOZHDPROHLD-IBGZPJMESA-N
MW448.55 g/mol
LogP3.74
Rot. Bonds5

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

(2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (PubChem CID 126701007) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
PubChem CID126701007
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name(2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4sc(N)nc4c1)n3CCCCO2)C1CC1
InChIInChI=1S/C23H24N6O2S/c24-21(30)19(12-3-4-12)26-14-10-16-20-17(11-14)31-8-2-1-7-29(20)22(27-16)13-5-6-18-15(9-13)28-23(25)32-18/h5-6,9-12,19,26H,1-4,7-8H2,(H2,24,30)(H2,25,28)/t19-/m0/s1
InChIKeyWCSZOZHDPROHLD-IBGZPJMESA-N
XLogP3.74
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]amino]-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-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The IUPAC name of (2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (CID 126701007) is (2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.
What is the SMILES notation for (2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The canonical SMILES for (2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is NC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4sc(N)nc4c1)n3CCCCO2)C1CC1.
What is the InChIKey of (2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The InChIKey is WCSZOZHDPROHLD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N6O2S/c24-21(30)19(12-3-4-12)26-14-10-16-20-17(11-14)31-8-2-1-7-29(20)22(27-16)13-5-6-18-15(9-13)28-23(25)32-18/h5-6,9-12,19,26H,1-4,7-8H2,(H2,24,30)(H2,25,28)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
(2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide has a molecular weight of 448.55 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 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-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is sourced from PubChem (CID 126701007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).