[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone

C23H24N6OS — CID 70977678

IUPAC[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1nc(NCC2CCCN(C(=O)c3ccc[nH]3)C2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C23H24N6OS/c1-15-27-20(17-6-7-18-21(10-17)31-14-26-18)11-22(28-15)25-12-16-4-3-9-29(13-16)23(30)19-5-2-8-24-19/h2,5-8,10-11,14,16,24H,3-4,9,12-13H2,1H3,(H,25,27,28)
InChIKeyLQIOMZYGDQZEJV-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.35
Rot. Bonds5

About [3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone

[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 70977678) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is [3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID70977678
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC Name[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1nc(NCC2CCCN(C(=O)c3ccc[nH]3)C2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C23H24N6OS/c1-15-27-20(17-6-7-18-21(10-17)31-14-26-18)11-22(28-15)25-12-16-4-3-9-29(13-16)23(30)19-5-2-8-24-19/h2,5-8,10-11,14,16,24H,3-4,9,12-13H2,1H3,(H,25,27,28)
InChIKeyLQIOMZYGDQZEJV-UHFFFAOYSA-N
XLogP4.35
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 70977678) is [3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone is Cc1nc(NCC2CCCN(C(=O)c3ccc[nH]3)C2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of [3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is LQIOMZYGDQZEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS/c1-15-27-20(17-6-7-18-21(10-17)31-14-26-18)11-22(28-15)25-12-16-4-3-9-29(13-16)23(30)19-5-2-8-24-19/h2,5-8,10-11,14,16,24H,3-4,9,12-13H2,1H3,(H,25,27,28).
What are the key properties of [3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 432.55 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 70977678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).