(2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide

C24H26N6O3S — CID 126700011

IUPAC(2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@@H]1CCN(c2cc3c4c(c2)nc(-c2ccc5nc(N)sc5c2)n4CCCCO3)[C@@H]1C(N)=O
InChIInChI=1S/C24H26N6O3S/c1-32-17-6-8-29(21(17)22(25)31)14-11-16-20-18(12-14)33-9-3-2-7-30(20)23(27-16)13-4-5-15-19(10-13)34-24(26)28-15/h4-5,10-12,17,21H,2-3,6-9H2,1H3,(H2,25,31)(H2,26,28)/t17-,21+/m1/s1
InChIKeyOPHFKTDBDCLPNL-UTKZUKDTSA-N
MW478.58 g/mol
LogP3.15
Rot. Bonds4

About (2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide

(2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide (PubChem CID 126700011) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is (2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide
PubChem CID126700011
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name(2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@@H]1CCN(c2cc3c4c(c2)nc(-c2ccc5nc(N)sc5c2)n4CCCCO3)[C@@H]1C(N)=O
InChIInChI=1S/C24H26N6O3S/c1-32-17-6-8-29(21(17)22(25)31)14-11-16-20-18(12-14)33-9-3-2-7-30(20)23(27-16)13-4-5-15-19(10-13)34-24(26)28-15/h4-5,10-12,17,21H,2-3,6-9H2,1H3,(H2,25,31)(H2,26,28)/t17-,21+/m1/s1
InChIKeyOPHFKTDBDCLPNL-UTKZUKDTSA-N
XLogP3.15
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide (CID 126700011) is (2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide is CO[C@@H]1CCN(c2cc3c4c(c2)nc(-c2ccc5nc(N)sc5c2)n4CCCCO3)[C@@H]1C(N)=O.
What is the InChIKey of (2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide?
The InChIKey is OPHFKTDBDCLPNL-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-32-17-6-8-29(21(17)22(25)31)14-11-16-20-18(12-14)33-9-3-2-7-30(20)23(27-16)13-4-5-15-19(10-13)34-24(26)28-15/h4-5,10-12,17,21H,2-3,6-9H2,1H3,(H2,25,31)(H2,26,28)/t17-,21+/m1/s1.
What are the key properties of (2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide?
(2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide has a molecular weight of 478.58 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-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]-3-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 126700011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).