N-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide

C25H29N5OS2 — CID 24981241

IUPACN-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide
SMILESCc1sc2ncnc(N3CCC(C(=O)N(CC(C)C)c4nc5ccccc5s4)CC3)c2c1C
InChIInChI=1S/C25H29N5OS2/c1-15(2)13-30(25-28-19-7-5-6-8-20(19)33-25)24(31)18-9-11-29(12-10-18)22-21-16(3)17(4)32-23(21)27-14-26-22/h5-8,14-15,18H,9-13H2,1-4H3
InChIKeyVJZQXMDOQSZJSB-UHFFFAOYSA-N
MW479.68 g/mol
LogP5.82
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide (PubChem CID 24981241) has the molecular formula C25H29N5OS2 and a molecular weight of 479.68 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide
PubChem CID24981241
Molecular FormulaC25H29N5OS2
Molecular Weight479.68 g/mol
Exact Mass479.18
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide
SMILESCc1sc2ncnc(N3CCC(C(=O)N(CC(C)C)c4nc5ccccc5s4)CC3)c2c1C
InChIInChI=1S/C25H29N5OS2/c1-15(2)13-30(25-28-19-7-5-6-8-20(19)33-25)24(31)18-9-11-29(12-10-18)22-21-16(3)17(4)32-23(21)27-14-26-22/h5-8,14-15,18H,9-13H2,1-4H3
InChIKeyVJZQXMDOQSZJSB-UHFFFAOYSA-N
XLogP5.82
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.68
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide (CID 24981241) is N-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide is Cc1sc2ncnc(N3CCC(C(=O)N(CC(C)C)c4nc5ccccc5s4)CC3)c2c1C.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide?
The InChIKey is VJZQXMDOQSZJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS2/c1-15(2)13-30(25-28-19-7-5-6-8-20(19)33-25)24(31)18-9-11-29(12-10-18)22-21-16(3)17(4)32-23(21)27-14-26-22/h5-8,14-15,18H,9-13H2,1-4H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide has a molecular weight of 479.68 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 24981241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).