[4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C21H20N6OS — CID 170575342

IUPAC[4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILES[2H]C1([2H])CN(Cc2ccc3nc(C)sc3c2)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C21H20N6OS/c1-15-24-18-8-7-16(13-20(18)29-15)14-25-11-4-12-26(25)21(28)17-5-2-3-6-19(17)27-22-9-10-23-27/h2-3,5-10,13H,4,11-12,14H2,1H3/i4D2
InChIKeySWJBFNAWLRQCDP-APZFVMQVSA-N
MW406.51 g/mol
LogP3.45
Rot. Bonds4

About [4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 170575342) has the molecular formula C21H20N6OS and a molecular weight of 406.51 g/mol. Its IUPAC name is [4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID170575342
Molecular FormulaC21H20N6OS
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name[4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILES[2H]C1([2H])CN(Cc2ccc3nc(C)sc3c2)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C21H20N6OS/c1-15-24-18-8-7-16(13-20(18)29-15)14-25-11-4-12-26(25)21(28)17-5-2-3-6-19(17)27-22-9-10-23-27/h2-3,5-10,13H,4,11-12,14H2,1H3/i4D2
InChIKeySWJBFNAWLRQCDP-APZFVMQVSA-N
XLogP3.45
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 170575342) is [4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is [2H]C1([2H])CN(Cc2ccc3nc(C)sc3c2)N(C(=O)c2ccccc2-n2nccn2)C1.
What is the InChIKey of [4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is SWJBFNAWLRQCDP-APZFVMQVSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-15-24-18-8-7-16(13-20(18)29-15)14-25-11-4-12-26(25)21(28)17-5-2-3-6-19(17)27-22-9-10-23-27/h2-3,5-10,13H,4,11-12,14H2,1H3/i4D2.
What are the key properties of [4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 406.51 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dideuterio-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 170575342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).