[(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone

C17H17ClN4O2S — CID 129347706

IUPAC[(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1c(Cl)c(C(=O)N2CCOC[C@H]2c2nc3ccccc3s2)nn1C
InChIInChI=1S/C17H17ClN4O2S/c1-10-14(18)15(20-21(10)2)17(23)22-7-8-24-9-12(22)16-19-11-5-3-4-6-13(11)25-16/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyHZXVUEKVKQLWTQ-LBPRGKRZSA-N
MW376.87 g/mol
LogP3.21
Rot. Bonds2

About [(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone

[(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 129347706) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone
PubChem CID129347706
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name[(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1c(Cl)c(C(=O)N2CCOC[C@H]2c2nc3ccccc3s2)nn1C
InChIInChI=1S/C17H17ClN4O2S/c1-10-14(18)15(20-21(10)2)17(23)22-7-8-24-9-12(22)16-19-11-5-3-4-6-13(11)25-16/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyHZXVUEKVKQLWTQ-LBPRGKRZSA-N
XLogP3.21
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S)-3-ethylmorpholin-4-yl]methanone
CID 70772303
(2-methylphenyl)-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]methanone
CID 75471264
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one
CID 39966385
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 97132942
1H-indol-2-yl-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]methanone
CID 75471254
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 95568951
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone
CID 51183566
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone
CID 55415894
2-quinolin-3-yl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone
CID 155949674

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone (CID 129347706) is [(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone is Cc1c(Cl)c(C(=O)N2CCOC[C@H]2c2nc3ccccc3s2)nn1C.
What is the InChIKey of [(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is HZXVUEKVKQLWTQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c1-10-14(18)15(20-21(10)2)17(23)22-7-8-24-9-12(22)16-19-11-5-3-4-6-13(11)25-16/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone?
[(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 376.87 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 129347706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).