(2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

C22H22N6O2S — CID 126700966

IUPAC(2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4sc(N)nc4c1)n3CCCO2)C1CC1
InChIInChI=1S/C22H22N6O2S/c23-20(29)18(11-2-3-11)25-13-9-15-19-16(10-13)30-7-1-6-28(19)21(26-15)12-4-5-17-14(8-12)27-22(24)31-17/h4-5,8-11,18,25H,1-3,6-7H2,(H2,23,29)(H2,24,27)/t18-/m0/s1
InChIKeySNGVSVCTNGMKCP-SFHVURJKSA-N
MW434.53 g/mol
LogP3.35
Rot. Bonds5

About (2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

(2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (PubChem CID 126700966) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),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[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
PubChem CID126700966
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name(2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4sc(N)nc4c1)n3CCCO2)C1CC1
InChIInChI=1S/C22H22N6O2S/c23-20(29)18(11-2-3-11)25-13-9-15-19-16(10-13)30-7-1-6-28(19)21(26-15)12-4-5-17-14(8-12)27-22(24)31-17/h4-5,8-11,18,25H,1-3,6-7H2,(H2,23,29)(H2,24,27)/t18-/m0/s1
InChIKeySNGVSVCTNGMKCP-SFHVURJKSA-N
XLogP3.35
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),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[6.4.1.04,13]trideca-2,4(13),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[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (CID 126700966) is (2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),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[6.4.1.04,13]trideca-2,4(13),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[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is NC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4sc(N)nc4c1)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The InChIKey is SNGVSVCTNGMKCP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N6O2S/c23-20(29)18(11-2-3-11)25-13-9-15-19-16(10-13)30-7-1-6-28(19)21(26-15)12-4-5-17-14(8-12)27-22(24)31-17/h4-5,8-11,18,25H,1-3,6-7H2,(H2,23,29)(H2,24,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
(2S)-2-[[2-(2-amino-1,3-benzothiazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide has a molecular weight of 434.53 g/mol, XLogP of 3.35, 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[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is sourced from PubChem (CID 126700966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).