(1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate

C23H23FN6O4S — CID 91251776

IUPAC(1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
SMILESNC(=O)N1CCCCC(OC(=O)c2cc(-c3ccc(F)cc3)sc2NC(=O)Nc2cnccn2)C1
InChIInChI=1S/C23H23FN6O4S/c24-15-6-4-14(5-7-15)18-11-17(20(35-18)29-23(33)28-19-12-26-8-9-27-19)21(31)34-16-3-1-2-10-30(13-16)22(25)32/h4-9,11-12,16H,1-3,10,13H2,(H2,25,32)(H2,27,28,29,33)
InChIKeyCJIUTEXGLAWSCX-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.08
Rot. Bonds5

About (1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate

(1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate (PubChem CID 91251776) has the molecular formula C23H23FN6O4S and a molecular weight of 498.54 g/mol. Its IUPAC name is (1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Name(1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
PubChem CID91251776
Molecular FormulaC23H23FN6O4S
Molecular Weight498.54 g/mol
Exact Mass498.15
IUPAC Name(1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
SMILESNC(=O)N1CCCCC(OC(=O)c2cc(-c3ccc(F)cc3)sc2NC(=O)Nc2cnccn2)C1
InChIInChI=1S/C23H23FN6O4S/c24-15-6-4-14(5-7-15)18-11-17(20(35-18)29-23(33)28-19-12-26-8-9-27-19)21(31)34-16-3-1-2-10-30(13-16)22(25)32/h4-9,11-12,16H,1-3,10,13H2,(H2,25,32)(H2,27,28,29,33)
InChIKeyCJIUTEXGLAWSCX-UHFFFAOYSA-N
XLogP4.08
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 91578645
(1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate
CID 91429533
(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-[3-(piperidine-1-carbonyl)phenyl]thiophene-3-carboxylate
CID 123834232
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-(2-fluorophenyl)thiophene-3-carboxylate
CID 123686220
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate
CID 90818243
N-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide
CID 67077781
2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-3-yl)thiophene-3-carboxylic acid
CID 69484253
(1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate
CID 123791072
(3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid
CID 67077463
(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-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate?
The IUPAC name of (1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate (CID 91251776) is (1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate.
What is the SMILES notation for (1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate?
The canonical SMILES for (1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate is NC(=O)N1CCCCC(OC(=O)c2cc(-c3ccc(F)cc3)sc2NC(=O)Nc2cnccn2)C1.
What is the InChIKey of (1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate?
The InChIKey is CJIUTEXGLAWSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O4S/c24-15-6-4-14(5-7-15)18-11-17(20(35-18)29-23(33)28-19-12-26-8-9-27-19)21(31)34-16-3-1-2-10-30(13-16)22(25)32/h4-9,11-12,16H,1-3,10,13H2,(H2,25,32)(H2,27,28,29,33).
What are the key properties of (1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate?
(1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 91251776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).