3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid

C24H30ClN7O7S2 — CID 67041291

IUPAC3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid
SMILESCC(C)N1CCC(C(CNC(=O)c2cc(C(=O)O)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)S(N)(=O)=O)C(C(N)=O)C1
InChIInChI=1S/C24H30ClN7O7S2/c1-12(2)31-6-5-14(15(11-31)22(26)33)20(41(27,37)38)9-28-23(34)16-8-17(24(35)36)32(29-16)10-13-7-18(39-30-13)19-3-4-21(25)40-19/h3-4,7-8,12,14-15,20H,5-6,9-11H2,1-2H3,(H2,26,33)(H,28,34)(H,35,36)(H2,27,37,38)
InChIKeyAOFIQGCVZISSGJ-UHFFFAOYSA-N
MW628.13 g/mol
LogP1.22
Rot. Bonds11

About 3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid

3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid (PubChem CID 67041291) has the molecular formula C24H30ClN7O7S2 and a molecular weight of 628.13 g/mol. Its IUPAC name is 3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid
PubChem CID67041291
Molecular FormulaC24H30ClN7O7S2
Molecular Weight628.13 g/mol
Exact Mass627.13
IUPAC Name3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid
SMILESCC(C)N1CCC(C(CNC(=O)c2cc(C(=O)O)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)S(N)(=O)=O)C(C(N)=O)C1
InChIInChI=1S/C24H30ClN7O7S2/c1-12(2)31-6-5-14(15(11-31)22(26)33)20(41(27,37)38)9-28-23(34)16-8-17(24(35)36)32(29-16)10-13-7-18(39-30-13)19-3-4-21(25)40-19/h3-4,7-8,12,14-15,20H,5-6,9-11H2,1-2H3,(H2,26,33)(H,28,34)(H,35,36)(H2,27,37,38)
InChIKeyAOFIQGCVZISSGJ-UHFFFAOYSA-N
XLogP1.22
TPSA216.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-3-carboxamide
CID 10031156
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-N-(1-propan-2-ylpiperidin-4-yl)-3-N-(2,2,2-trifluoroethyl)pyrazole-3,5-dicarboxamide
CID 10099301
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-3-carboxamide
CID 10371023
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxamide
CID 10483704
1-[[5-(5-Chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazole-3-carboxylic acid
CID 23018809
1-[[5-(5-Chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 23018859
2-[[5-(5-Chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazole-3-carboxylic acid
CID 57474380
2-[[5-(5-Chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 57474384
2-[[1-[[5-(5-Chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid
CID 57474401
3-[[1-(3-Carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid
CID 67040796
2-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxamide
CID 67041196
3-[[1-(3-Carbamoyl-1-propan-2-ylpiperidin-4-yl)-2,2,2-trifluoroethyl]-cyanocarbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid
CID 87246089

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid (CID 67041291) is 3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid is CC(C)N1CCC(C(CNC(=O)c2cc(C(=O)O)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)S(N)(=O)=O)C(C(N)=O)C1.
What is the InChIKey of 3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid?
The InChIKey is AOFIQGCVZISSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O7S2/c1-12(2)31-6-5-14(15(11-31)22(26)33)20(41(27,37)38)9-28-23(34)16-8-17(24(35)36)32(29-16)10-13-7-18(39-30-13)19-3-4-21(25)40-19/h3-4,7-8,12,14-15,20H,5-6,9-11H2,1-2H3,(H2,26,33)(H,28,34)(H,35,36)(H2,27,37,38).
What are the key properties of 3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid?
3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 628.13 g/mol, XLogP of 1.22, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 67041291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).