[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone

C18H21N5OS — CID 25284722

IUPAC[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCc1ccc2sc(N3CCN(C(=O)c4ccn(C)n4)CC3)nc2c1C
InChIInChI=1S/C18H21N5OS/c1-12-4-5-15-16(13(12)2)19-18(25-15)23-10-8-22(9-11-23)17(24)14-6-7-21(3)20-14/h4-7H,8-11H2,1-3H3
InChIKeyVOTJQNYSTFEAJJ-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.61
Rot. Bonds2

About [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone

[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 25284722) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID25284722
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCc1ccc2sc(N3CCN(C(=O)c4ccn(C)n4)CC3)nc2c1C
InChIInChI=1S/C18H21N5OS/c1-12-4-5-15-16(13(12)2)19-18(25-15)23-10-8-22(9-11-23)17(24)14-6-7-21(3)20-14/h4-7H,8-11H2,1-3H3
InChIKeyVOTJQNYSTFEAJJ-UHFFFAOYSA-N
XLogP2.61
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 25284722) is [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone is Cc1ccc2sc(N3CCN(C(=O)c4ccn(C)n4)CC3)nc2c1C.
What is the InChIKey of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is VOTJQNYSTFEAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-12-4-5-15-16(13(12)2)19-18(25-15)23-10-8-22(9-11-23)17(24)14-6-7-21(3)20-14/h4-7H,8-11H2,1-3H3.
What are the key properties of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone?
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 355.47 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 25284722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).