(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one

C18H21N5OS — CID 95881202

IUPAC(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn([C@@H](C)C(=O)N2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C18H21N5OS/c1-13-11-19-23(12-13)14(2)17(24)21-7-9-22(10-8-21)18-20-15-5-3-4-6-16(15)25-18/h3-6,11-12,14H,7-10H2,1-2H3/t14-/m0/s1
InChIKeyUKTMPFMFIBMDTH-AWEZNQCLSA-N
MW355.47 g/mol
LogP2.71
Rot. Bonds3

About (2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one

(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one (PubChem CID 95881202) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is (2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
PubChem CID95881202
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn([C@@H](C)C(=O)N2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C18H21N5OS/c1-13-11-19-23(12-13)14(2)17(24)21-7-9-22(10-8-21)18-20-15-5-3-4-6-16(15)25-18/h3-6,11-12,14H,7-10H2,1-2H3/t14-/m0/s1
InChIKeyUKTMPFMFIBMDTH-AWEZNQCLSA-N
XLogP2.71
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
CID 70756164
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 78823408
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
4-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)piperazine-1-carboxamide
CID 72912494
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
CID 70770931
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole
CID 122702435
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 70738719
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 86884571

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one (CID 95881202) is (2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one is Cc1cnn([C@@H](C)C(=O)N2CCN(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of (2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one?
The InChIKey is UKTMPFMFIBMDTH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-13-11-19-23(12-13)14(2)17(24)21-7-9-22(10-8-21)18-20-15-5-3-4-6-16(15)25-18/h3-6,11-12,14H,7-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one?
(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one has a molecular weight of 355.47 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 95881202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).