3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

C21H24Cl2N4OS — CID 118354010

IUPAC3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(C#Cc2nccs2)c(Cl)c1Cl
InChIInChI=1S/C21H24Cl2N4OS/c1-14(25-21(28)27(3)16-8-11-26(2)12-9-16)17-6-4-15(19(22)20(17)23)5-7-18-24-10-13-29-18/h4,6,10,13-14,16H,8-9,11-12H2,1-3H3,(H,25,28)
InChIKeyLXRQZTLQXBURAZ-UHFFFAOYSA-N
MW451.42 g/mol
LogP4.65
Rot. Bonds3

About 3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (PubChem CID 118354010) has the molecular formula C21H24Cl2N4OS and a molecular weight of 451.42 g/mol. Its IUPAC name is 3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
PubChem CID118354010
Molecular FormulaC21H24Cl2N4OS
Molecular Weight451.42 g/mol
Exact Mass450.10
IUPAC Name3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(C#Cc2nccs2)c(Cl)c1Cl
InChIInChI=1S/C21H24Cl2N4OS/c1-14(25-21(28)27(3)16-8-11-26(2)12-9-16)17-6-4-15(19(22)20(17)23)5-7-18-24-10-13-29-18/h4,6,10,13-14,16H,8-9,11-12H2,1-3H3,(H,25,28)
InChIKeyLXRQZTLQXBURAZ-UHFFFAOYSA-N
XLogP4.65
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (CID 118354010) is 3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is CC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(C#Cc2nccs2)c(Cl)c1Cl.
What is the InChIKey of 3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is LXRQZTLQXBURAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4OS/c1-14(25-21(28)27(3)16-8-11-26(2)12-9-16)17-6-4-15(19(22)20(17)23)5-7-18-24-10-13-29-18/h4,6,10,13-14,16H,8-9,11-12H2,1-3H3,(H,25,28).
What are the key properties of 3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 451.42 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,3-dichloro-4-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 118354010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).