(1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate

C21H23N7O4S — CID 91429533

IUPAC(1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate
SMILESNC(=O)N1CCCCC(OC(=O)c2cc(-c3ccc[nH]3)sc2NC(=O)Nc2cnccn2)C1
InChIInChI=1S/C21H23N7O4S/c22-20(30)28-9-2-1-4-13(12-28)32-19(29)14-10-16(15-5-3-6-24-15)33-18(14)27-21(31)26-17-11-23-7-8-25-17/h3,5-8,10-11,13,24H,1-2,4,9,12H2,(H2,22,30)(H2,25,26,27,31)
InChIKeyIZLUNINGGNONMR-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.27
Rot. Bonds5

About (1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate

(1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate (PubChem CID 91429533) has the molecular formula C21H23N7O4S and a molecular weight of 469.53 g/mol. Its IUPAC name is (1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Name(1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate
PubChem CID91429533
Molecular FormulaC21H23N7O4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC Name(1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate
SMILESNC(=O)N1CCCCC(OC(=O)c2cc(-c3ccc[nH]3)sc2NC(=O)Nc2cnccn2)C1
InChIInChI=1S/C21H23N7O4S/c22-20(30)28-9-2-1-4-13(12-28)32-19(29)14-10-16(15-5-3-6-24-15)33-18(14)27-21(31)26-17-11-23-7-8-25-17/h3,5-8,10-11,13,24H,1-2,4,9,12H2,(H2,22,30)(H2,25,26,27,31)
InChIKeyIZLUNINGGNONMR-UHFFFAOYSA-N
XLogP3.27
TPSA155.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.27
H-Bond Donors ≤ 54
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-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 91578645
(1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate
CID 90793053
(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-(4-chlorophenyl)thiophene-3-carboxylate
CID 91195730
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate
CID 90818243
2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-3-yl)thiophene-3-carboxylic acid
CID 69484253
N-[(3S)-piperidin-3-yl]-2-(pyrazin-2-ylcarbamoylamino)-5-pyrimidin-5-ylthiophene-3-carboxamide
CID 67077781
(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
5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide
CID 11577422

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate?
The IUPAC name of (1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate (CID 91429533) is (1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for (1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate?
The canonical SMILES for (1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate is NC(=O)N1CCCCC(OC(=O)c2cc(-c3ccc[nH]3)sc2NC(=O)Nc2cnccn2)C1.
What is the InChIKey of (1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate?
The InChIKey is IZLUNINGGNONMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4S/c22-20(30)28-9-2-1-4-13(12-28)32-19(29)14-10-16(15-5-3-6-24-15)33-18(14)27-21(31)26-17-11-23-7-8-25-17/h3,5-8,10-11,13,24H,1-2,4,9,12H2,(H2,22,30)(H2,25,26,27,31).
What are the key properties of (1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate?
(1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate has a molecular weight of 469.53 g/mol, XLogP of 3.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 91429533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).