3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene

C20H27ClN4O3S2 — CID 157174013

IUPAC3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene
SMILESC=C.CCS(=O)(=O)N1CCC(N(C)C(=O)Nc2ccc(-c3ccc(Cl)s3)nc2)CC1
InChIInChI=1S/C18H23ClN4O3S2.C2H4/c1-3-28(25,26)23-10-8-14(9-11-23)22(2)18(24)21-13-4-5-15(20-12-13)16-6-7-17(19)27-16;1-2/h4-7,12,14H,3,8-11H2,1-2H3,(H,21,24);1-2H2
InChIKeyANUJSOSPNDBLCN-UHFFFAOYSA-N
MW471.05 g/mol
LogP4.54
Rot. Bonds5

About 3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene

3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene (PubChem CID 157174013) has the molecular formula C20H27ClN4O3S2 and a molecular weight of 471.05 g/mol. Its IUPAC name is 3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene.

Molecular Properties

Compound Name3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene
PubChem CID157174013
Molecular FormulaC20H27ClN4O3S2
Molecular Weight471.05 g/mol
Exact Mass470.12
IUPAC Name3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene
SMILESC=C.CCS(=O)(=O)N1CCC(N(C)C(=O)Nc2ccc(-c3ccc(Cl)s3)nc2)CC1
InChIInChI=1S/C18H23ClN4O3S2.C2H4/c1-3-28(25,26)23-10-8-14(9-11-23)22(2)18(24)21-13-4-5-15(20-12-13)16-6-7-17(19)27-16;1-2/h4-7,12,14H,3,8-11H2,1-2H3,(H,21,24);1-2H2
InChIKeyANUJSOSPNDBLCN-UHFFFAOYSA-N
XLogP4.54
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.05
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea
CID 10138917
deuterium monohydride;1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-phenyl-3-pyridinyl)urea
CID 161217615
3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen
CID 157434659
N-(6-amino-3-pyridinyl)-1-ethylsulfonylpiperidine-4-carboxamide;hydrochloride
CID 119516492
1-[[6-(5-chlorothiophen-2-yl)-3-pyridinyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103079
1-(1-benzylsulfonylpiperidin-4-yl)-1-methyl-3-(4-phenylphenyl)urea
CID 20782228
CID 161056144
CID 161056144
1-(1-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
CID 24812274
3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
CID 10161144
N-(4-chlorophenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027094
3-(5-chlorothiophen-2-yl)-N-[6-(diethylamino)-3-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55881159
1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea
CID 71145731

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene?
The IUPAC name of 3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene (CID 157174013) is 3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene.
What is the SMILES notation for 3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene?
The canonical SMILES for 3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene is C=C.CCS(=O)(=O)N1CCC(N(C)C(=O)Nc2ccc(-c3ccc(Cl)s3)nc2)CC1.
What is the InChIKey of 3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene?
The InChIKey is ANUJSOSPNDBLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3S2.C2H4/c1-3-28(25,26)23-10-8-14(9-11-23)22(2)18(24)21-13-4-5-15(20-12-13)16-6-7-17(19)27-16;1-2/h4-7,12,14H,3,8-11H2,1-2H3,(H,21,24);1-2H2.
What are the key properties of 3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene?
3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene has a molecular weight of 471.05 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene is sourced from PubChem (CID 157174013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).