N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C23H27N5S — CID 53353241

IUPACN-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCc1nccc(N2CCC(Nc3nc4c(s3)CCCC4c3ccccc3)CC2)n1
InChIInChI=1S/C23H27N5S/c1-16-24-13-10-21(25-16)28-14-11-18(12-15-28)26-23-27-22-19(8-5-9-20(22)29-23)17-6-3-2-4-7-17/h2-4,6-7,10,13,18-19H,5,8-9,11-12,14-15H2,1H3,(H,26,27)
InChIKeyZNSBULHATPLBKQ-UHFFFAOYSA-N
MW405.57 g/mol
LogP4.79
Rot. Bonds4

About N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 53353241) has the molecular formula C23H27N5S and a molecular weight of 405.57 g/mol. Its IUPAC name is N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID53353241
Molecular FormulaC23H27N5S
Molecular Weight405.57 g/mol
Exact Mass405.20
IUPAC NameN-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCc1nccc(N2CCC(Nc3nc4c(s3)CCCC4c3ccccc3)CC2)n1
InChIInChI=1S/C23H27N5S/c1-16-24-13-10-21(25-16)28-14-11-18(12-15-28)26-23-27-22-19(8-5-9-20(22)29-23)17-6-3-2-4-7-17/h2-4,6-7,10,13,18-19H,5,8-9,11-12,14-15H2,1H3,(H,26,27)
InChIKeyZNSBULHATPLBKQ-UHFFFAOYSA-N
XLogP4.79
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 53353241) is N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Cc1nccc(N2CCC(Nc3nc4c(s3)CCCC4c3ccccc3)CC2)n1.
What is the InChIKey of N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is ZNSBULHATPLBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5S/c1-16-24-13-10-21(25-16)28-14-11-18(12-15-28)26-23-27-22-19(8-5-9-20(22)29-23)17-6-3-2-4-7-17/h2-4,6-7,10,13,18-19H,5,8-9,11-12,14-15H2,1H3,(H,26,27).
What are the key properties of N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 405.57 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 53353241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).