N-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide

C28H30N6O2S — CID 70977747

IUPACN-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide
SMILESCc1nc(NCC2CCCN(C(=O)CN(C)C(=O)c3ccccc3)C2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C28H30N6O2S/c1-19-31-24(22-10-11-23-25(13-22)37-18-30-23)14-26(32-19)29-15-20-7-6-12-34(16-20)27(35)17-33(2)28(36)21-8-4-3-5-9-21/h3-5,8-11,13-14,18,20H,6-7,12,15-17H2,1-2H3,(H,29,31,32)
InChIKeyXNIUMTIQEMEVCA-UHFFFAOYSA-N
MW514.66 g/mol
LogP4.48
Rot. Bonds7

About N-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide

N-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide (PubChem CID 70977747) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is N-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide
PubChem CID70977747
Molecular FormulaC28H30N6O2S
Molecular Weight514.66 g/mol
Exact Mass514.22
IUPAC NameN-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide
SMILESCc1nc(NCC2CCCN(C(=O)CN(C)C(=O)c3ccccc3)C2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C28H30N6O2S/c1-19-31-24(22-10-11-23-25(13-22)37-18-30-23)14-26(32-19)29-15-20-7-6-12-34(16-20)27(35)17-33(2)28(36)21-8-4-3-5-9-21/h3-5,8-11,13-14,18,20H,6-7,12,15-17H2,1-2H3,(H,29,31,32)
InChIKeyXNIUMTIQEMEVCA-UHFFFAOYSA-N
XLogP4.48
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of N-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide (CID 70977747) is N-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for N-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide is Cc1nc(NCC2CCCN(C(=O)CN(C)C(=O)c3ccccc3)C2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of N-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide?
The InChIKey is XNIUMTIQEMEVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-19-31-24(22-10-11-23-25(13-22)37-18-30-23)14-26(32-19)29-15-20-7-6-12-34(16-20)27(35)17-33(2)28(36)21-8-4-3-5-9-21/h3-5,8-11,13-14,18,20H,6-7,12,15-17H2,1-2H3,(H,29,31,32).
What are the key properties of N-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide?
N-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide has a molecular weight of 514.66 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 70977747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).