(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]-methylamino]propanamide

C22H24N6O2S — CID 126699968

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]-methylamino]propanamide
SMILESC[C@@H](C(N)=O)N(C)c1cc2c3c(c1)nc(-c1ccc4nc(N)sc4c1)n3CCCCO2
InChIInChI=1S/C22H24N6O2S/c1-12(20(23)29)27(2)14-10-16-19-17(11-14)30-8-4-3-7-28(19)21(25-16)13-5-6-15-18(9-13)31-22(24)26-15/h5-6,9-12H,3-4,7-8H2,1-2H3,(H2,23,29)(H2,24,26)/t12-/m0/s1
InChIKeyZHNYJCNSOBNORY-LBPRGKRZSA-N
MW436.54 g/mol
LogP3.38
Rot. Bonds4

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]-methylamino]propanamide

(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]-methylamino]propanamide (PubChem CID 126699968) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 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]-methylamino]propanamide.

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]-methylamino]propanamide
PubChem CID126699968
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
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]-methylamino]propanamide
SMILESC[C@@H](C(N)=O)N(C)c1cc2c3c(c1)nc(-c1ccc4nc(N)sc4c1)n3CCCCO2
InChIInChI=1S/C22H24N6O2S/c1-12(20(23)29)27(2)14-10-16-19-17(11-14)30-8-4-3-7-28(19)21(25-16)13-5-6-15-18(9-13)31-22(24)26-15/h5-6,9-12H,3-4,7-8H2,1-2H3,(H2,23,29)(H2,24,26)/t12-/m0/s1
InChIKeyZHNYJCNSOBNORY-LBPRGKRZSA-N
XLogP3.38
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.38
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]-methylamino]propanamide 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]-methylamino]propanamide?
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]-methylamino]propanamide (CID 126699968) 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]-methylamino]propanamide.
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]-methylamino]propanamide?
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]-methylamino]propanamide is C[C@@H](C(N)=O)N(C)c1cc2c3c(c1)nc(-c1ccc4nc(N)sc4c1)n3CCCCO2.
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]-methylamino]propanamide?
The InChIKey is ZHNYJCNSOBNORY-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-12(20(23)29)27(2)14-10-16-19-17(11-14)30-8-4-3-7-28(19)21(25-16)13-5-6-15-18(9-13)31-22(24)26-15/h5-6,9-12H,3-4,7-8H2,1-2H3,(H2,23,29)(H2,24,26)/t12-/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]-methylamino]propanamide?
(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]-methylamino]propanamide has a molecular weight of 436.54 g/mol, XLogP of 3.38, 4 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]-methylamino]propanamide is sourced from PubChem (CID 126699968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).