[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone

C25H19ClN4O6S — CID 3771115

IUPAC[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)N1CCC(c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)CC1
InChIInChI=1S/C25H19ClN4O6S/c26-18-6-5-16(13-21(18)30(34)35)19-14-37-24(27-19)15-9-11-28(12-10-15)25(31)23-8-7-22(36-23)17-3-1-2-4-20(17)29(32)33/h1-8,13-15H,9-12H2
InChIKeyZLKPHJDVONFFIE-UHFFFAOYSA-N
MW538.97 g/mol
LogP6.56
Rot. Bonds6

About [4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone

[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone (PubChem CID 3771115) has the molecular formula C25H19ClN4O6S and a molecular weight of 538.97 g/mol. Its IUPAC name is [4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone
PubChem CID3771115
Molecular FormulaC25H19ClN4O6S
Molecular Weight538.97 g/mol
Exact Mass538.07
IUPAC Name[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)N1CCC(c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)CC1
InChIInChI=1S/C25H19ClN4O6S/c26-18-6-5-16(13-21(18)30(34)35)19-14-37-24(27-19)15-9-11-28(12-10-15)25(31)23-8-7-22(36-23)17-3-1-2-4-20(17)29(32)33/h1-8,13-15H,9-12H2
InChIKeyZLKPHJDVONFFIE-UHFFFAOYSA-N
XLogP6.56
TPSA132.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.97
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
CID 3874398
4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole
CID 3860856
1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3846885
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4,5-dichloro-1,2-thiazol-3-yl)methanone
CID 3872371
3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 3677901
[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4,5-dichloro-1,2-thiazol-3-yl)methanone
CID 23987439
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 3839677
1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 3718508
N-[2-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 3724028
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 3688431
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-(2-chlorophenyl)furan-2-yl]methanone
CID 46653955
(2,3-dichloro-4-hydroxy-5-methoxyphenyl)-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 23736318

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone?
The IUPAC name of [4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone (CID 3771115) is [4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone.
What is the SMILES notation for [4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone?
The canonical SMILES for [4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone is O=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)N1CCC(c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)CC1.
What is the InChIKey of [4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone?
The InChIKey is ZLKPHJDVONFFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O6S/c26-18-6-5-16(13-21(18)30(34)35)19-14-37-24(27-19)15-9-11-28(12-10-15)25(31)23-8-7-22(36-23)17-3-1-2-4-20(17)29(32)33/h1-8,13-15H,9-12H2.
What are the key properties of [4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone?
[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone has a molecular weight of 538.97 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone is sourced from PubChem (CID 3771115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).