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

C24H24N6O3S2 — CID 90014787

IUPAC6-[[7-(4-acetylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCC(=O)N1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1
InChIInChI=1S/C24H24N6O3S2/c1-13(31)29-6-8-30(9-7-29)23(32)14-2-4-16-18(10-14)34-22-20(16)21(25-12-26-22)27-15-3-5-17-19(11-15)35-24(33)28-17/h3,5,11-12,14H,2,4,6-10H2,1H3,(H,28,33)(H,25,26,27)
InChIKeyILQVKCYLMVUFPY-UHFFFAOYSA-N
MW508.63 g/mol
LogP3.13
Rot. Bonds3

About 6-[[7-(4-acetylpiperazine-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-acetylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 90014787) has the molecular formula C24H24N6O3S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 6-[[7-(4-acetylpiperazine-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-acetylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID90014787
Molecular FormulaC24H24N6O3S2
Molecular Weight508.63 g/mol
Exact Mass508.14
IUPAC Name6-[[7-(4-acetylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCC(=O)N1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1
InChIInChI=1S/C24H24N6O3S2/c1-13(31)29-6-8-30(9-7-29)23(32)14-2-4-16-18(10-14)34-22-20(16)21(25-12-26-22)27-15-3-5-17-19(11-15)35-24(33)28-17/h3,5,11-12,14H,2,4,6-10H2,1H3,(H,28,33)(H,25,26,27)
InChIKeyILQVKCYLMVUFPY-UHFFFAOYSA-N
XLogP3.13
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[7-(4-acetylpiperazine-1-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-(4-acetylpiperazine-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-acetylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 90014787) is 6-[[7-(4-acetylpiperazine-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-acetylpiperazine-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-acetylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is CC(=O)N1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1.
What is the InChIKey of 6-[[7-(4-acetylpiperazine-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 ILQVKCYLMVUFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S2/c1-13(31)29-6-8-30(9-7-29)23(32)14-2-4-16-18(10-14)34-22-20(16)21(25-12-26-22)27-15-3-5-17-19(11-15)35-24(33)28-17/h3,5,11-12,14H,2,4,6-10H2,1H3,(H,28,33)(H,25,26,27).
What are the key properties of 6-[[7-(4-acetylpiperazine-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-acetylpiperazine-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 508.63 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-(4-acetylpiperazine-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 90014787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).