1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea

C21H28N4OS — CID 121498866

IUPAC1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
SMILESCSc1cccc(CN(C)C(=O)NC2CCN(Cc3ccncc3)CC2)c1
InChIInChI=1S/C21H28N4OS/c1-24(15-18-4-3-5-20(14-18)27-2)21(26)23-19-8-12-25(13-9-19)16-17-6-10-22-11-7-17/h3-7,10-11,14,19H,8-9,12-13,15-16H2,1-2H3,(H,23,26)
InChIKeyISLDIJLTFQXXCQ-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.61
Rot. Bonds6

About 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea

1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea (PubChem CID 121498866) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
PubChem CID121498866
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
SMILESCSc1cccc(CN(C)C(=O)NC2CCN(Cc3ccncc3)CC2)c1
InChIInChI=1S/C21H28N4OS/c1-24(15-18-4-3-5-20(14-18)27-2)21(26)23-19-8-12-25(13-9-19)16-17-6-10-22-11-7-17/h3-7,10-11,14,19H,8-9,12-13,15-16H2,1-2H3,(H,23,26)
InChIKeyISLDIJLTFQXXCQ-UHFFFAOYSA-N
XLogP3.61
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea with MolForge

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Related Compounds

3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125437298
3-[(3S)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125437297
3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 55457360
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
CID 91833363
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 121498806
N-(1-benzylpiperidin-4-yl)-2-methyl-5-methylsulfanylbenzamide
CID 55532512
2-pyridin-3-yl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]acetamide
CID 91774888
3-cyclopropyl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]thiophene-2-carboxamide
CID 136579366
3-(3-methoxyphenyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
CID 91838188
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 87040459
N-methyl-5-[(4-methylpiperazin-1-yl)methyl]-N-[(3-methylsulfanylphenyl)methyl]furan-2-carboxamide
CID 74232354
2-(2-hydroxyphenyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]acetamide
CID 134813153

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea (CID 121498866) is 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea is CSc1cccc(CN(C)C(=O)NC2CCN(Cc3ccncc3)CC2)c1.
What is the InChIKey of 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea?
The InChIKey is ISLDIJLTFQXXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-24(15-18-4-3-5-20(14-18)27-2)21(26)23-19-8-12-25(13-9-19)16-17-6-10-22-11-7-17/h3-7,10-11,14,19H,8-9,12-13,15-16H2,1-2H3,(H,23,26).
What are the key properties of 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea?
1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea has a molecular weight of 384.55 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 121498866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).