4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide

C25H29N5O5S — CID 3748440

IUPAC4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
SMILESCOc1cc(Cn2ccnc2C2CCN(C(=S)Nc3ccc([N+](=O)[O-])cc3OC)CC2)cc(OC)c1
InChIInChI=1S/C25H29N5O5S/c1-33-20-12-17(13-21(15-20)34-2)16-29-11-8-26-24(29)18-6-9-28(10-7-18)25(36)27-22-5-4-19(30(31)32)14-23(22)35-3/h4-5,8,11-15,18H,6-7,9-10,16H2,1-3H3,(H,27,36)
InChIKeyFAMXIBQDVIQKSV-UHFFFAOYSA-N
MW511.60 g/mol
LogP4.44
Rot. Bonds8

About 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide

4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide (PubChem CID 3748440) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
PubChem CID3748440
Molecular FormulaC25H29N5O5S
Molecular Weight511.60 g/mol
Exact Mass511.19
IUPAC Name4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
SMILESCOc1cc(Cn2ccnc2C2CCN(C(=S)Nc3ccc([N+](=O)[O-])cc3OC)CC2)cc(OC)c1
InChIInChI=1S/C25H29N5O5S/c1-33-20-12-17(13-21(15-20)34-2)16-29-11-8-26-24(29)18-6-9-28(10-7-18)25(36)27-22-5-4-19(30(31)32)14-23(22)35-3/h4-5,8,11-15,18H,6-7,9-10,16H2,1-3H3,(H,27,36)
InChIKeyFAMXIBQDVIQKSV-UHFFFAOYSA-N
XLogP4.44
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 3697587
N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3787464
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide
CID 3853442
N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 19654554
N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3353571
1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
CID 2955309
(2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 3858871
[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 3677458
[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]-(1-methylindol-2-yl)methanone
CID 3867068
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 62356749
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide (CID 3748440) is 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide is COc1cc(Cn2ccnc2C2CCN(C(=S)Nc3ccc([N+](=O)[O-])cc3OC)CC2)cc(OC)c1.
What is the InChIKey of 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide?
The InChIKey is FAMXIBQDVIQKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-33-20-12-17(13-21(15-20)34-2)16-29-11-8-26-24(29)18-6-9-28(10-7-18)25(36)27-22-5-4-19(30(31)32)14-23(22)35-3/h4-5,8,11-15,18H,6-7,9-10,16H2,1-3H3,(H,27,36).
What are the key properties of 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide?
4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide has a molecular weight of 511.60 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3748440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).