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

C22H25ClN6O7S2 — CID 22709680

IUPAC4-[(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
SMILESCNC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1nc2c(o1)CNC(S(C)(=O)=O)C2
InChIInChI=1S/C22H25ClN6O7S2/c1-24-20(30)16-11-28(38(34,35)19-8-12-7-13(23)3-4-14(12)26-19)5-6-29(16)22(31)21-27-15-9-18(37(2,32)33)25-10-17(15)36-21/h3-4,7-8,16,18,25-26H,5-6,9-11H2,1-2H3,(H,24,30)
InChIKeyCTYXXMXZLWMPHG-UHFFFAOYSA-N
MW585.06 g/mol
LogP0.09
Rot. Bonds5

About 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

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 (PubChem CID 22709680) has the molecular formula C22H25ClN6O7S2 and a molecular weight of 585.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID22709680
Molecular FormulaC22H25ClN6O7S2
Molecular Weight585.06 g/mol
Exact Mass584.09
IUPAC Name4-[(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
SMILESCNC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1nc2c(o1)CNC(S(C)(=O)=O)C2
InChIInChI=1S/C22H25ClN6O7S2/c1-24-20(30)16-11-28(38(34,35)19-8-12-7-13(23)3-4-14(12)26-19)5-6-29(16)22(31)21-27-15-9-18(37(2,32)33)25-10-17(15)36-21/h3-4,7-8,16,18,25-26H,5-6,9-11H2,1-2H3,(H,24,30)
InChIKeyCTYXXMXZLWMPHG-UHFFFAOYSA-N
XLogP0.09
TPSA174.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.06
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

[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
4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide
CID 22709836
1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide
CID 90755835
4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide
CID 22710629
[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
tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 139898121
tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 22711518
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone
CID 139897535
ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate
CID 139897240
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]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid
CID 139897988
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione
CID 139897470

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1nc2c(o1)CNC(S(C)(=O)=O)C2.
What is the InChIKey of 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?
The InChIKey is CTYXXMXZLWMPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O7S2/c1-24-20(30)16-11-28(38(34,35)19-8-12-7-13(23)3-4-14(12)26-19)5-6-29(16)22(31)21-27-15-9-18(37(2,32)33)25-10-17(15)36-21/h3-4,7-8,16,18,25-26H,5-6,9-11H2,1-2H3,(H,24,30).
What are the key properties of 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?
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 has a molecular weight of 585.06 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22709680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).