1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea

C18H22ClN3O2S — CID 131892413

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea
SMILESCOc1ccc(NC(=O)NC2CCCN(Cc3cccs3)C2)cc1Cl
InChIInChI=1S/C18H22ClN3O2S/c1-24-17-7-6-13(10-16(17)19)20-18(23)21-14-4-2-8-22(11-14)12-15-5-3-9-25-15/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H2,20,21,23)
InChIKeyPVZYKOKBYQAUJK-UHFFFAOYSA-N
MW379.91 g/mol
LogP4.20
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea

1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea (PubChem CID 131892413) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea
PubChem CID131892413
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea
SMILESCOc1ccc(NC(=O)NC2CCCN(Cc3cccs3)C2)cc1Cl
InChIInChI=1S/C18H22ClN3O2S/c1-24-17-7-6-13(10-16(17)19)20-18(23)21-14-4-2-8-22(11-14)12-15-5-3-9-25-15/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H2,20,21,23)
InChIKeyPVZYKOKBYQAUJK-UHFFFAOYSA-N
XLogP4.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-3-(1-ethylpiperidin-3-yl)urea
CID 47349344
ethyl 4-[(3-chloro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108989901
5-acetyl-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]thiophene-3-carboxamide
CID 97438421
1-(2,4-dimethoxyphenyl)-3-[[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 94335154
1-(1-benzylpyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 24528876
N-(3-chloro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43922023
4-sulfamoyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]butanamide
CID 131929491
5-oxo-5-phenyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pentanamide
CID 131905750
N-(3-chloro-4-methoxyphenyl)-3-[1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]propanamide
CID 45190861
N-(3-chloro-4-methoxyphenyl)-3-[(3R)-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]propanamide
CID 42465188
N-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide
CID 96579788
N-[2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]quinolin-6-yl]acetamide
CID 131897594

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea (CID 131892413) is 1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea is COc1ccc(NC(=O)NC2CCCN(Cc3cccs3)C2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea?
The InChIKey is PVZYKOKBYQAUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-24-17-7-6-13(10-16(17)19)20-18(23)21-14-4-2-8-22(11-14)12-15-5-3-9-25-15/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H2,20,21,23).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea?
1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea has a molecular weight of 379.91 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea is sourced from PubChem (CID 131892413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).