[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone

C22H26ClN5O4S — CID 22710399

IUPAC[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone
SMILESCCC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1nc2c(o1)CNC(C)C2
InChIInChI=1S/C22H26ClN5O4S/c1-3-16-12-27(33(30,31)20-10-14-9-15(23)4-5-17(14)25-20)6-7-28(16)22(29)21-26-18-8-13(2)24-11-19(18)32-21/h4-5,9-10,13,16,24-25H,3,6-8,11-12H2,1-2H3
InChIKeyMPHPQARUBXSEFU-UHFFFAOYSA-N
MW492.00 g/mol
LogP2.77
Rot. Bonds4

About [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone

[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone (PubChem CID 22710399) has the molecular formula C22H26ClN5O4S and a molecular weight of 492.00 g/mol. Its IUPAC name is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone
PubChem CID22710399
Molecular FormulaC22H26ClN5O4S
Molecular Weight492.00 g/mol
Exact Mass491.14
IUPAC Name[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone
SMILESCCC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1nc2c(o1)CNC(C)C2
InChIInChI=1S/C22H26ClN5O4S/c1-3-16-12-27(33(30,31)20-10-14-9-15(23)4-5-17(14)25-20)6-7-28(16)22(29)21-26-18-8-13(2)24-11-19(18)32-21/h4-5,9-10,13,16,24-25H,3,6-8,11-12H2,1-2H3
InChIKeyMPHPQARUBXSEFU-UHFFFAOYSA-N
XLogP2.77
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone with MolForge

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Related Compounds

2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide
CID 22710101
4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methylsulfonyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide
CID 22709680
2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide;hydrochloride
CID 22711195
2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 22710722
3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one
CID 136641850
2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile
CID 22711181
3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylpropan-1-one
CID 22710102
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
CID 139897694
2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride
CID 22710138
2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide
CID 22711276
3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile
CID 22711359
2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide
CID 22709941

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone?
The IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone (CID 22710399) is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone?
The canonical SMILES for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone is CCC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1nc2c(o1)CNC(C)C2.
What is the InChIKey of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone?
The InChIKey is MPHPQARUBXSEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4S/c1-3-16-12-27(33(30,31)20-10-14-9-15(23)4-5-17(14)25-20)6-7-28(16)22(29)21-26-18-8-13(2)24-11-19(18)32-21/h4-5,9-10,13,16,24-25H,3,6-8,11-12H2,1-2H3.
What are the key properties of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone?
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone has a molecular weight of 492.00 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone is sourced from PubChem (CID 22710399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).