(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate

C23H24ClN5O5S — CID 123219786

IUPAC(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate
SMILESCc1noc(C)c1NC(=O)Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)OC1CCCN(C(N)=O)C1
InChIInChI=1S/C23H24ClN5O5S/c1-12-19(13(2)34-28-12)27-23(32)26-17-10-18(14-5-7-15(24)8-6-14)35-20(17)21(30)33-16-4-3-9-29(11-16)22(25)31/h5-8,10,16H,3-4,9,11H2,1-2H3,(H2,25,31)(H2,26,27,32)
InChIKeyZOFBIQQFWMRFQD-UHFFFAOYSA-N
MW518.00 g/mol
LogP5.02
Rot. Bonds5

About (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate

(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate (PubChem CID 123219786) has the molecular formula C23H24ClN5O5S and a molecular weight of 518.00 g/mol. Its IUPAC name is (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Name(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate
PubChem CID123219786
Molecular FormulaC23H24ClN5O5S
Molecular Weight518.00 g/mol
Exact Mass517.12
IUPAC Name(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate
SMILESCc1noc(C)c1NC(=O)Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)OC1CCCN(C(N)=O)C1
InChIInChI=1S/C23H24ClN5O5S/c1-12-19(13(2)34-28-12)27-23(32)26-17-10-18(14-5-7-15(24)8-6-14)35-20(17)21(30)33-16-4-3-9-29(11-16)22(25)31/h5-8,10,16H,3-4,9,11H2,1-2H3,(H2,25,31)(H2,26,27,32)
InChIKeyZOFBIQQFWMRFQD-UHFFFAOYSA-N
XLogP5.02
TPSA139.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.00
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate (CID 123219786) is (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate is Cc1noc(C)c1NC(=O)Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)OC1CCCN(C(N)=O)C1.
What is the InChIKey of (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate?
The InChIKey is ZOFBIQQFWMRFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O5S/c1-12-19(13(2)34-28-12)27-23(32)26-17-10-18(14-5-7-15(24)8-6-14)35-20(17)21(30)33-16-4-3-9-29(11-16)22(25)31/h5-8,10,16H,3-4,9,11H2,1-2H3,(H2,25,31)(H2,26,27,32).
What are the key properties of (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate?
(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate has a molecular weight of 518.00 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 123219786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).