N'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide

C20H24ClN3O3S — CID 16887407

IUPACN'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-27-18-5-4-15(21)11-17(18)23-20(26)19(25)22-12-14-6-8-24(9-7-14)13-16-3-2-10-28-16/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyKNEROUDAYFLRJO-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.38
Rot. Bonds6

About N'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide

N'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide (PubChem CID 16887407) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is N'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
PubChem CID16887407
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC NameN'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-27-18-5-4-15(21)11-17(18)23-20(26)19(25)22-12-14-6-8-24(9-7-14)13-16-3-2-10-28-16/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyKNEROUDAYFLRJO-UHFFFAOYSA-N
XLogP3.38
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887339
N'-(3,4-difluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887376
2-(3,4-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 16896261
N'-cyclohexyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887351
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
CID 48964547
1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111084457
3,4-dichloro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16896234
2-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 119865468
N'-(2,4-dimethoxyphenyl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887109
3-(5-chloro-2-methoxyphenyl)-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
CID 90610830
4-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pentanamide
CID 49056824
N'-(5-chloro-2-methylphenyl)-N-[(1-methylpiperidin-4-yl)methyl]oxamide
CID 16886563

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide (CID 16887407) is N'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide is COc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(Cc2cccs2)CC1.
What is the InChIKey of N'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The InChIKey is KNEROUDAYFLRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-27-18-5-4-15(21)11-17(18)23-20(26)19(25)22-12-14-6-8-24(9-7-14)13-16-3-2-10-28-16/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
N'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide has a molecular weight of 421.95 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-methoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 16887407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).