1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea

C19H25N3O3S2 — CID 142149094

IUPAC1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCc1cccc(-c2ccc(NC(=O)N(C)C3CCN(S(C)(=O)=O)CC3)s2)c1
InChIInChI=1S/C19H25N3O3S2/c1-14-5-4-6-15(13-14)17-7-8-18(26-17)20-19(23)21(2)16-9-11-22(12-10-16)27(3,24)25/h4-8,13,16H,9-12H2,1-3H3,(H,20,23)
InChIKeyGKSVPDZOPQJREW-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.61
Rot. Bonds4

About 1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea

1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 142149094) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID142149094
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCc1cccc(-c2ccc(NC(=O)N(C)C3CCN(S(C)(=O)=O)CC3)s2)c1
InChIInChI=1S/C19H25N3O3S2/c1-14-5-4-6-15(13-14)17-7-8-18(26-17)20-19(23)21(2)16-9-11-22(12-10-16)27(3,24)25/h4-8,13,16H,9-12H2,1-3H3,(H,20,23)
InChIKeyGKSVPDZOPQJREW-UHFFFAOYSA-N
XLogP3.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 142149094) is 1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea is Cc1cccc(-c2ccc(NC(=O)N(C)C3CCN(S(C)(=O)=O)CC3)s2)c1.
What is the InChIKey of 1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is GKSVPDZOPQJREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-14-5-4-6-15(13-14)17-7-8-18(26-17)20-19(23)21(2)16-9-11-22(12-10-16)27(3,24)25/h4-8,13,16H,9-12H2,1-3H3,(H,20,23).
What are the key properties of 1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 407.56 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-(3-methylphenyl)thiophen-2-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 142149094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).