N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide

C24H37N5OS — CID 3353571

IUPACN-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
SMILESCCN(CC)CCCNC(=S)N1CCC(c2nccn2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C24H37N5OS/c1-4-27(5-2)15-6-13-26-24(31)28-16-11-21(12-17-28)23-25-14-18-29(23)19-20-7-9-22(30-3)10-8-20/h7-10,14,18,21H,4-6,11-13,15-17,19H2,1-3H3,(H,26,31)
InChIKeyLIFXKPXWSQPZRR-UHFFFAOYSA-N
MW443.66 g/mol
LogP3.73
Rot. Bonds10

About N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide

N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide (PubChem CID 3353571) has the molecular formula C24H37N5OS and a molecular weight of 443.66 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
PubChem CID3353571
Molecular FormulaC24H37N5OS
Molecular Weight443.66 g/mol
Exact Mass443.27
IUPAC NameN-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
SMILESCCN(CC)CCCNC(=S)N1CCC(c2nccn2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C24H37N5OS/c1-4-27(5-2)15-6-13-26-24(31)28-16-11-21(12-17-28)23-25-14-18-29(23)19-20-7-9-22(30-3)10-8-20/h7-10,14,18,21H,4-6,11-13,15-17,19H2,1-3H3,(H,26,31)
InChIKeyLIFXKPXWSQPZRR-UHFFFAOYSA-N
XLogP3.73
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3787464
4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
CID 3786702
ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate
CID 3870720
N-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289372
4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 3748440
[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]-(1-methylindol-2-yl)methanone
CID 3867068
(3R)-N-butyl-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
CID 97275108
N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3802814
3-[1-(cyclopropylmethyl)imidazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 70756726
N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731036
[3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 72937065
4-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-1-methylpiperidine
CID 56982556

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?
The IUPAC name of N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide (CID 3353571) is N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide is CCN(CC)CCCNC(=S)N1CCC(c2nccn2Cc2ccc(OC)cc2)CC1.
What is the InChIKey of N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?
The InChIKey is LIFXKPXWSQPZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5OS/c1-4-27(5-2)15-6-13-26-24(31)28-16-11-21(12-17-28)23-25-14-18-29(23)19-20-7-9-22(30-3)10-8-20/h7-10,14,18,21H,4-6,11-13,15-17,19H2,1-3H3,(H,26,31).
What are the key properties of N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?
N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide has a molecular weight of 443.66 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 3353571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).