[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone

C21H22ClN5O3S2 — CID 157467976

IUPAC[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(N1CCOCC1)N1CC(c2cc(CCc3ccc(Cl)s3)n(C(=O)c3cscn3)n2)C1
InChIInChI=1S/C21H22ClN5O3S2/c22-19-4-3-16(32-19)2-1-15-9-17(24-27(15)20(28)18-12-31-13-23-18)14-10-26(11-14)21(29)25-5-7-30-8-6-25/h3-4,9,12-14H,1-2,5-8,10-11H2
InChIKeyDVCWFQBBUWMICO-UHFFFAOYSA-N
MW492.03 g/mol
LogP3.38
Rot. Bonds5

About [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone

[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 157467976) has the molecular formula C21H22ClN5O3S2 and a molecular weight of 492.03 g/mol. Its IUPAC name is [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID157467976
Molecular FormulaC21H22ClN5O3S2
Molecular Weight492.03 g/mol
Exact Mass491.09
IUPAC Name[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(N1CCOCC1)N1CC(c2cc(CCc3ccc(Cl)s3)n(C(=O)c3cscn3)n2)C1
InChIInChI=1S/C21H22ClN5O3S2/c22-19-4-3-16(32-19)2-1-15-9-17(24-27(15)20(28)18-12-31-13-23-18)14-10-26(11-14)21(29)25-5-7-30-8-6-25/h3-4,9,12-14H,1-2,5-8,10-11H2
InChIKeyDVCWFQBBUWMICO-UHFFFAOYSA-N
XLogP3.38
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
CID 159983180
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone;[3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]azetidin-1-yl]-morpholin-4-ylmethanone;methane;1,3-thiazole-4-carbonyl chloride
CID 157467974
[5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
CID 122509091
1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate
CID 159100538
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone
CID 157050478
[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
CID 159752347
tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate
CID 159913767
[5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
CID 122508924
[3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 161445353
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-pyrrolidin-2-ylpyrazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 160950714
tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol
CID 161162936
6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 95842641

Frequently Asked Questions

What is the IUPAC name of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone (CID 157467976) is [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone is O=C(N1CCOCC1)N1CC(c2cc(CCc3ccc(Cl)s3)n(C(=O)c3cscn3)n2)C1.
What is the InChIKey of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is DVCWFQBBUWMICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S2/c22-19-4-3-16(32-19)2-1-15-9-17(24-27(15)20(28)18-12-31-13-23-18)14-10-26(11-14)21(29)25-5-7-30-8-6-25/h3-4,9,12-14H,1-2,5-8,10-11H2.
What are the key properties of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 492.03 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 157467976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).