N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide

C23H22N6OS — CID 90545699

IUPACN-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)c1ccc2ncsc2c1
InChIInChI=1S/C23H22N6OS/c30-23(18-6-7-19-20(12-18)31-16-26-19)27-21-13-22(25-15-24-21)29-10-8-28(9-11-29)14-17-4-2-1-3-5-17/h1-7,12-13,15-16H,8-11,14H2,(H,24,25,27,30)
InChIKeyKPGBGXGNMLFXPR-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.66
Rot. Bonds5

About N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide

N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 90545699) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide
PubChem CID90545699
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC NameN-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)c1ccc2ncsc2c1
InChIInChI=1S/C23H22N6OS/c30-23(18-6-7-19-20(12-18)31-16-26-19)27-21-13-22(25-15-24-21)29-10-8-28(9-11-29)14-17-4-2-1-3-5-17/h1-7,12-13,15-16H,8-11,14H2,(H,24,25,27,30)
InChIKeyKPGBGXGNMLFXPR-UHFFFAOYSA-N
XLogP3.66
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]quinoxaline-6-carboxamide
CID 90545791
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]quinoline-2-carboxamide
CID 71795002
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea
CID 71795031
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-oxo-1H-pyridine-3-carboxamide
CID 90545579
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-methylphenyl)acetamide
CID 90545602
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea
CID 90545898
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea
CID 71795030
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea
CID 90545849
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-chlorophenoxy)acetamide
CID 90545647
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 90545664
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90545806
methyl 2-(1,3-benzothiazole-6-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4231959

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide (CID 90545699) is N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide is O=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)c1ccc2ncsc2c1.
What is the InChIKey of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is KPGBGXGNMLFXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c30-23(18-6-7-19-20(12-18)31-16-26-19)27-21-13-22(25-15-24-21)29-10-8-28(9-11-29)14-17-4-2-1-3-5-17/h1-7,12-13,15-16H,8-11,14H2,(H,24,25,27,30).
What are the key properties of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide?
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 430.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 90545699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).