(2S)-1-[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]pyrrolidine-2-carboxamide

C23H24N6O2S — CID 126699960

IUPAC(2S)-1-[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]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1cc2c3c(c1)nc(-c1ccc4nc(N)sc4c1)n3CCCCO2
InChIInChI=1S/C23H24N6O2S/c24-21(30)17-4-3-8-28(17)14-11-16-20-18(12-14)31-9-2-1-7-29(20)22(26-16)13-5-6-15-19(10-13)32-23(25)27-15/h5-6,10-12,17H,1-4,7-9H2,(H2,24,30)(H2,25,27)/t17-/m0/s1
InChIKeyCRFQXSJEFRFTEY-KRWDZBQOSA-N
MW448.55 g/mol
LogP3.52
Rot. Bonds3

About (2S)-1-[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]pyrrolidine-2-carboxamide

(2S)-1-[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]pyrrolidine-2-carboxamide (PubChem CID 126699960) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is (2S)-1-[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]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[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]pyrrolidine-2-carboxamide
PubChem CID126699960
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name(2S)-1-[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]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1cc2c3c(c1)nc(-c1ccc4nc(N)sc4c1)n3CCCCO2
InChIInChI=1S/C23H24N6O2S/c24-21(30)17-4-3-8-28(17)14-11-16-20-18(12-14)31-9-2-1-7-29(20)22(26-16)13-5-6-15-19(10-13)32-23(25)27-15/h5-6,10-12,17H,1-4,7-9H2,(H2,24,30)(H2,25,27)/t17-/m0/s1
InChIKeyCRFQXSJEFRFTEY-KRWDZBQOSA-N
XLogP3.52
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[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]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[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]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[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]pyrrolidine-2-carboxamide (CID 126699960) is (2S)-1-[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]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[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]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[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]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1c1cc2c3c(c1)nc(-c1ccc4nc(N)sc4c1)n3CCCCO2.
What is the InChIKey of (2S)-1-[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]pyrrolidine-2-carboxamide?
The InChIKey is CRFQXSJEFRFTEY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24N6O2S/c24-21(30)17-4-3-8-28(17)14-11-16-20-18(12-14)31-9-2-1-7-29(20)22(26-16)13-5-6-15-19(10-13)32-23(25)27-15/h5-6,10-12,17H,1-4,7-9H2,(H2,24,30)(H2,25,27)/t17-/m0/s1.
What are the key properties of (2S)-1-[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]pyrrolidine-2-carboxamide?
(2S)-1-[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]pyrrolidine-2-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126699960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).