6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

C24H25N5O3S2 — CID 90014804

IUPAC6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCC1CN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC(C)O1
InChIInChI=1S/C24H25N5O3S2/c1-12-9-29(10-13(2)32-12)23(30)14-3-5-16-18(7-14)33-22-20(16)21(25-11-26-22)27-15-4-6-17-19(8-15)34-24(31)28-17/h4,6,8,11-14H,3,5,7,9-10H2,1-2H3,(H,28,31)(H,25,26,27)
InChIKeyMBXFINYRAOYRDI-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.08
Rot. Bonds3

About 6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 90014804) has the molecular formula C24H25N5O3S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID90014804
Molecular FormulaC24H25N5O3S2
Molecular Weight495.63 g/mol
Exact Mass495.14
IUPAC Name6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCC1CN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC(C)O1
InChIInChI=1S/C24H25N5O3S2/c1-12-9-29(10-13(2)32-12)23(30)14-3-5-16-18(7-14)33-22-20(16)21(25-11-26-22)27-15-4-6-17-19(8-15)34-24(31)28-17/h4,6,8,11-14H,3,5,7,9-10H2,1-2H3,(H,28,31)(H,25,26,27)
InChIKeyMBXFINYRAOYRDI-UHFFFAOYSA-N
XLogP4.08
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 90014804) is 6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is CC1CN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC(C)O1.
What is the InChIKey of 6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The InChIKey is MBXFINYRAOYRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S2/c1-12-9-29(10-13(2)32-12)23(30)14-3-5-16-18(7-14)33-22-20(16)21(25-11-26-22)27-15-4-6-17-19(8-15)34-24(31)28-17/h4,6,8,11-14H,3,5,7,9-10H2,1-2H3,(H,28,31)(H,25,26,27).
What are the key properties of 6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one has a molecular weight of 495.63 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 90014804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).