(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate

C14H16N4O4S — CID 90818243

IUPAC(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate
SMILESC#Cc1cc(C(=O)OC2CCCN(C(N)=O)C2)c(NC(N)=O)s1
InChIInChI=1S/C14H16N4O4S/c1-2-9-6-10(11(23-9)17-13(15)20)12(19)22-8-4-3-5-18(7-8)14(16)21/h1,6,8H,3-5,7H2,(H2,16,21)(H3,15,17,20)
InChIKeyPVRGWDAZZNWTMN-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.92
Rot. Bonds3

About (1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate

(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate (PubChem CID 90818243) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is (1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate.

Molecular Properties

Compound Name(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate
PubChem CID90818243
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate
SMILESC#Cc1cc(C(=O)OC2CCCN(C(N)=O)C2)c(NC(N)=O)s1
InChIInChI=1S/C14H16N4O4S/c1-2-9-6-10(11(23-9)17-13(15)20)12(19)22-8-4-3-5-18(7-8)14(16)21/h1,6,8H,3-5,7H2,(H2,16,21)(H3,15,17,20)
InChIKeyPVRGWDAZZNWTMN-UHFFFAOYSA-N
XLogP0.92
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate
CID 90793053
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-(2-fluorophenyl)thiophene-3-carboxylate
CID 123686220
(1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 91251776
(1-carbamoylpiperidin-3-yl) 3-(carbamoylamino)-5-(furan-3-yl)thiophene-2-carboxylate
CID 123147845
(1-carbamoylazepan-3-yl) 2-(pyrazin-2-ylcarbamoylamino)-5-(1H-pyrrol-2-yl)thiophene-3-carboxylate
CID 91429533
(1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate
CID 123791072
(1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate
CID 90761027
(1-carbamoylpiperidin-3-yl) 5-(2,4-difluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 91578645
(1-carbamoylpiperidin-3-yl) carbamate
CID 175095233
(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate
CID 123774290

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate?
The IUPAC name of (1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate (CID 90818243) is (1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate.
What is the SMILES notation for (1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate?
The canonical SMILES for (1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate is C#Cc1cc(C(=O)OC2CCCN(C(N)=O)C2)c(NC(N)=O)s1.
What is the InChIKey of (1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate?
The InChIKey is PVRGWDAZZNWTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-2-9-6-10(11(23-9)17-13(15)20)12(19)22-8-4-3-5-18(7-8)14(16)21/h1,6,8H,3-5,7H2,(H2,16,21)(H3,15,17,20).
What are the key properties of (1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate?
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate has a molecular weight of 336.37 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate is sourced from PubChem (CID 90818243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).