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

C27H25N7O2S2 — CID 90014449

IUPAC6-[[7-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESO=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C27H25N7O2S2/c35-26(34-11-9-33(10-12-34)22-3-1-2-8-28-22)16-4-6-18-20(13-16)37-25-23(18)24(29-15-30-25)31-17-5-7-19-21(14-17)38-27(36)32-19/h1-3,5,7-8,14-16H,4,6,9-13H2,(H,32,36)(H,29,30,31)
InChIKeyQWPRHTKFVXREPH-UHFFFAOYSA-N
MW543.68 g/mol
LogP4.19
Rot. Bonds4

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

6-[[7-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 90014449) has the molecular formula C27H25N7O2S2 and a molecular weight of 543.68 g/mol. Its IUPAC name is 6-[[7-(4-pyridin-2-ylpiperazine-1-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-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID90014449
Molecular FormulaC27H25N7O2S2
Molecular Weight543.68 g/mol
Exact Mass543.15
IUPAC Name6-[[7-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESO=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C27H25N7O2S2/c35-26(34-11-9-33(10-12-34)22-3-1-2-8-28-22)16-4-6-18-20(13-16)37-25-23(18)24(29-15-30-25)31-17-5-7-19-21(14-17)38-27(36)32-19/h1-3,5,7-8,14-16H,4,6,9-13H2,(H,32,36)(H,29,30,31)
InChIKeyQWPRHTKFVXREPH-UHFFFAOYSA-N
XLogP4.19
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[7-(4-pyridin-2-ylpiperazine-1-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-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 90014449) is 6-[[7-(4-pyridin-2-ylpiperazine-1-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-(4-pyridin-2-ylpiperazine-1-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-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is O=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 6-[[7-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The InChIKey is QWPRHTKFVXREPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2S2/c35-26(34-11-9-33(10-12-34)22-3-1-2-8-28-22)16-4-6-18-20(13-16)37-25-23(18)24(29-15-30-25)31-17-5-7-19-21(14-17)38-27(36)32-19/h1-3,5,7-8,14-16H,4,6,9-13H2,(H,32,36)(H,29,30,31).
What are the key properties of 6-[[7-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
6-[[7-(4-pyridin-2-ylpiperazine-1-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 543.68 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-(4-pyridin-2-ylpiperazine-1-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 90014449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).