[1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone

C22H23ClN4O5S — CID 46456257

IUPAC[1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)CC1
InChIInChI=1S/C22H23ClN4O5S/c23-17-3-1-15(2-4-17)20(28)24-9-7-16(8-10-24)21(29)25-11-13-26(14-12-25)22(30)18-5-6-19(33-18)27(31)32/h1-6,16H,7-14H2
InChIKeyDNTXANCZFQRYIM-UHFFFAOYSA-N
MW490.97 g/mol
LogP3.15
Rot. Bonds4

About [1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone

[1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 46456257) has the molecular formula C22H23ClN4O5S and a molecular weight of 490.97 g/mol. Its IUPAC name is [1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
PubChem CID46456257
Molecular FormulaC22H23ClN4O5S
Molecular Weight490.97 g/mol
Exact Mass490.11
IUPAC Name[1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)CC1
InChIInChI=1S/C22H23ClN4O5S/c23-17-3-1-15(2-4-17)20(28)24-9-7-16(8-10-24)21(29)25-11-13-26(14-12-25)22(30)18-5-6-19(33-18)27(31)32/h1-6,16H,7-14H2
InChIKeyDNTXANCZFQRYIM-UHFFFAOYSA-N
XLogP3.15
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 46456224
(4-chlorophenyl)-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 110802854
[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 46465219
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone
CID 9296520
(3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone
CID 114033539
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 55217648
[4-(4-nitrobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119332740
5-nitro-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]thiophene-2-carboxamide
CID 60513827

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone (CID 46456257) is [1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)CC1.
What is the InChIKey of [1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is DNTXANCZFQRYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5S/c23-17-3-1-15(2-4-17)20(28)24-9-7-16(8-10-24)21(29)25-11-13-26(14-12-25)22(30)18-5-6-19(33-18)27(31)32/h1-6,16H,7-14H2.
What are the key properties of [1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone?
[1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 490.97 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46456257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).