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

C25H27ClF3N5O5S — CID 90701259

IUPAC(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate
SMILESNC(=O)N1CCCC(OC(=O)c2sc(-c3ccc(Cl)cc3)cc2NC(=O)NC2CCCN(C(=O)C(F)(F)F)C2)C1
InChIInChI=1S/C25H27ClF3N5O5S/c26-15-7-5-14(6-8-15)19-11-18(20(40-19)21(35)39-17-4-2-10-34(13-17)23(30)37)32-24(38)31-16-3-1-9-33(12-16)22(36)25(27,28)29/h5-8,11,16-17H,1-4,9-10,12-13H2,(H2,30,37)(H2,31,32,38)
InChIKeyKWDLXTFDQDGXJP-UHFFFAOYSA-N
MW602.04 g/mol
LogP4.44
Rot. Bonds5

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

(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate (PubChem CID 90701259) has the molecular formula C25H27ClF3N5O5S and a molecular weight of 602.04 g/mol. Its IUPAC name is (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Name(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate
PubChem CID90701259
Molecular FormulaC25H27ClF3N5O5S
Molecular Weight602.04 g/mol
Exact Mass601.14
IUPAC Name(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate
SMILESNC(=O)N1CCCC(OC(=O)c2sc(-c3ccc(Cl)cc3)cc2NC(=O)NC2CCCN(C(=O)C(F)(F)F)C2)C1
InChIInChI=1S/C25H27ClF3N5O5S/c26-15-7-5-14(6-8-15)19-11-18(20(40-19)21(35)39-17-4-2-10-34(13-17)23(30)37)32-24(38)31-16-3-1-9-33(12-16)22(36)25(27,28)29/h5-8,11,16-17H,1-4,9-10,12-13H2,(H2,30,37)(H2,31,32,38)
InChIKeyKWDLXTFDQDGXJP-UHFFFAOYSA-N
XLogP4.44
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.04
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate
CID 123774290
(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]thiophene-2-carboxylate
CID 123219786
(1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate
CID 123791072
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-(4-chlorophenyl)thiophene-3-carboxylate
CID 91195730
(1-carbamoylpiperidin-3-yl) 3-(carbamoylamino)-5-(furan-3-yl)thiophene-2-carboxylate
CID 123147845
1-[3-(2-amino-5-chlorophenoxy)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 76779368
(1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate
CID 90793053
(3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 66915105
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-[3-(piperidine-1-carbonyl)phenyl]thiophene-3-carboxylate
CID 123834232
(1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 91251776
5-(4-chlorophenyl)-3-(hydroxycarbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 87260220
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-(2-fluorophenyl)thiophene-3-carboxylate
CID 123686220

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate (CID 90701259) is (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate is NC(=O)N1CCCC(OC(=O)c2sc(-c3ccc(Cl)cc3)cc2NC(=O)NC2CCCN(C(=O)C(F)(F)F)C2)C1.
What is the InChIKey of (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate?
The InChIKey is KWDLXTFDQDGXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5O5S/c26-15-7-5-14(6-8-15)19-11-18(20(40-19)21(35)39-17-4-2-10-34(13-17)23(30)37)32-24(38)31-16-3-1-9-33(12-16)22(36)25(27,28)29/h5-8,11,16-17H,1-4,9-10,12-13H2,(H2,30,37)(H2,31,32,38).
What are the key properties of (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate?
(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate has a molecular weight of 602.04 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 90701259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).