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

C25H28N6O3S2 — CID 90014483

IUPAC6-[[7-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1CCO
InChIInChI=1S/C25H28N6O3S2/c1-30-7-8-31(12-16(30)6-9-32)24(33)14-2-4-17-19(10-14)35-23-21(17)22(26-13-27-23)28-15-3-5-18-20(11-15)36-25(34)29-18/h3,5,11,13-14,16,32H,2,4,6-10,12H2,1H3,(H,29,34)(H,26,27,28)
InChIKeyFEKQZJPXNBNQKN-UHFFFAOYSA-N
MW524.67 g/mol
LogP2.97
Rot. Bonds5

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

6-[[7-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 90014483) has the molecular formula C25H28N6O3S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 6-[[7-[3-(2-hydroxyethyl)-4-methylpiperazine-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-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID90014483
Molecular FormulaC25H28N6O3S2
Molecular Weight524.67 g/mol
Exact Mass524.17
IUPAC Name6-[[7-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1CCO
InChIInChI=1S/C25H28N6O3S2/c1-30-7-8-31(12-16(30)6-9-32)24(33)14-2-4-17-19(10-14)35-23-21(17)22(26-13-27-23)28-15-3-5-18-20(11-15)36-25(34)29-18/h3,5,11,13-14,16,32H,2,4,6-10,12H2,1H3,(H,29,34)(H,26,27,28)
InChIKeyFEKQZJPXNBNQKN-UHFFFAOYSA-N
XLogP2.97
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[7-[3-(2-hydroxyethyl)-4-methylpiperazine-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-[3-(2-hydroxyethyl)-4-methylpiperazine-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-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 90014483) is 6-[[7-[3-(2-hydroxyethyl)-4-methylpiperazine-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-[3-(2-hydroxyethyl)-4-methylpiperazine-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-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is CN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1CCO.
What is the InChIKey of 6-[[7-[3-(2-hydroxyethyl)-4-methylpiperazine-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 FEKQZJPXNBNQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S2/c1-30-7-8-31(12-16(30)6-9-32)24(33)14-2-4-17-19(10-14)35-23-21(17)22(26-13-27-23)28-15-3-5-18-20(11-15)36-25(34)29-18/h3,5,11,13-14,16,32H,2,4,6-10,12H2,1H3,(H,29,34)(H,26,27,28).
What are the key properties of 6-[[7-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
6-[[7-[3-(2-hydroxyethyl)-4-methylpiperazine-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 524.67 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[3-(2-hydroxyethyl)-4-methylpiperazine-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 90014483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).