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

C24H22ClN5O6S — CID 123774290

IUPAC(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate
SMILESNC(=O)N1CCCC(OC(=O)c2sc(-c3ccc(Cl)cc3)cc2NC(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H22ClN5O6S/c25-15-5-3-14(4-6-15)20-12-19(28-24(33)27-16-7-9-17(10-8-16)30(34)35)21(37-20)22(31)36-18-2-1-11-29(13-18)23(26)32/h3-10,12,18H,1-2,11,13H2,(H2,26,32)(H2,27,28,33)
InChIKeyWVEULNGUXMBKRF-UHFFFAOYSA-N
MW543.99 g/mol
LogP5.32
Rot. Bonds6

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

(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate (PubChem CID 123774290) has the molecular formula C24H22ClN5O6S and a molecular weight of 543.99 g/mol. Its IUPAC name is (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Name(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate
PubChem CID123774290
Molecular FormulaC24H22ClN5O6S
Molecular Weight543.99 g/mol
Exact Mass543.10
IUPAC Name(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate
SMILESNC(=O)N1CCCC(OC(=O)c2sc(-c3ccc(Cl)cc3)cc2NC(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H22ClN5O6S/c25-15-5-3-14(4-6-15)20-12-19(28-24(33)27-16-7-9-17(10-8-16)30(34)35)21(37-20)22(31)36-18-2-1-11-29(13-18)23(26)32/h3-10,12,18H,1-2,11,13H2,(H2,26,32)(H2,27,28,33)
InChIKeyWVEULNGUXMBKRF-UHFFFAOYSA-N
XLogP5.32
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.99
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate
CID 900070
5-(4-chlorophenyl)-3-[(4-phenylmethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67078029
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-ethynylthiophene-3-carboxylate
CID 90818243
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 4315437
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)phenyl]urea
CID 16760870
(1-carbamoylazepan-3-yl) 5-(4-fluorophenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 91251776
(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628913
(1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate
CID 90793053

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate (CID 123774290) is (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate is NC(=O)N1CCCC(OC(=O)c2sc(-c3ccc(Cl)cc3)cc2NC(=O)Nc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate?
The InChIKey is WVEULNGUXMBKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O6S/c25-15-5-3-14(4-6-15)20-12-19(28-24(33)27-16-7-9-17(10-8-16)30(34)35)21(37-20)22(31)36-18-2-1-11-29(13-18)23(26)32/h3-10,12,18H,1-2,11,13H2,(H2,26,32)(H2,27,28,33).
What are the key properties of (1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate?
(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate has a molecular weight of 543.99 g/mol, XLogP of 5.32, 6 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-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 123774290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).