(1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate

C22H20F2N6O4S — CID 91578645

IUPAC(1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
SMILESNC(=O)N1CCCC(OC(=O)c2cc(-c3ccc(F)cc3F)sc2NC(=O)Nc2cnccn2)C1
InChIInChI=1S/C22H20F2N6O4S/c23-12-3-4-14(16(24)8-12)17-9-15(20(31)34-13-2-1-7-30(11-13)21(25)32)19(35-17)29-22(33)28-18-10-26-5-6-27-18/h3-6,8-10,13H,1-2,7,11H2,(H2,25,32)(H2,27,28,29,33)
InChIKeyDCCXGJGEVOAUEW-UHFFFAOYSA-N
MW502.50 g/mol
LogP3.83
Rot. Bonds5

About (1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate

(1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate (PubChem CID 91578645) has the molecular formula C22H20F2N6O4S and a molecular weight of 502.50 g/mol. Its IUPAC name is (1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Name(1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
PubChem CID91578645
Molecular FormulaC22H20F2N6O4S
Molecular Weight502.50 g/mol
Exact Mass502.12
IUPAC Name(1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
SMILESNC(=O)N1CCCC(OC(=O)c2cc(-c3ccc(F)cc3F)sc2NC(=O)Nc2cnccn2)C1
InChIInChI=1S/C22H20F2N6O4S/c23-12-3-4-14(16(24)8-12)17-9-15(20(31)34-13-2-1-7-30(11-13)21(25)32)19(35-17)29-22(33)28-18-10-26-5-6-27-18/h3-6,8-10,13H,1-2,7,11H2,(H2,25,32)(H2,27,28,29,33)
InChIKeyDCCXGJGEVOAUEW-UHFFFAOYSA-N
XLogP3.83
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 91251776
(1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate
CID 91429533
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-(2-fluorophenyl)thiophene-3-carboxylate
CID 123686220
(1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate
CID 90793053
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-(4-chlorophenyl)thiophene-3-carboxylate
CID 91195730
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate
CID 90818243
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-[3-(piperidine-1-carbonyl)phenyl]thiophene-3-carboxylate
CID 123834232
1-(2,4-difluorophenyl)-3-pyrazin-2-ylurea
CID 970790
(2-chloro-4-fluorophenyl)-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]methanone
CID 122256291
2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-3-yl)thiophene-3-carboxylic acid
CID 69484253
(3-fluoro-4-pyridinyl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122267132
(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate
CID 90701259

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate?
The IUPAC name of (1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate (CID 91578645) is (1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate.
What is the SMILES notation for (1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate?
The canonical SMILES for (1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate is NC(=O)N1CCCC(OC(=O)c2cc(-c3ccc(F)cc3F)sc2NC(=O)Nc2cnccn2)C1.
What is the InChIKey of (1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate?
The InChIKey is DCCXGJGEVOAUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O4S/c23-12-3-4-14(16(24)8-12)17-9-15(20(31)34-13-2-1-7-30(11-13)21(25)32)19(35-17)29-22(33)28-18-10-26-5-6-27-18/h3-6,8-10,13H,1-2,7,11H2,(H2,25,32)(H2,27,28,29,33).
What are the key properties of (1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate?
(1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate has a molecular weight of 502.50 g/mol, XLogP of 3.83, 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-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 91578645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).