3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea

C22H24Cl2FN5OS — CID 44530394

IUPAC3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea
SMILESCCN(CC)CCCN(C(=O)Nc1c(Cl)cncc1Cl)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H24Cl2FN5OS/c1-3-29(4-2)10-5-11-30(21(31)28-20-17(23)12-26-13-18(20)24)22-27-19(14-32-22)15-6-8-16(25)9-7-15/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,26,28,31)
InChIKeyUAADJAIJCLIIPP-UHFFFAOYSA-N
MW496.44 g/mol
LogP6.42
Rot. Bonds9

About 3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea

3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea (PubChem CID 44530394) has the molecular formula C22H24Cl2FN5OS and a molecular weight of 496.44 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea
PubChem CID44530394
Molecular FormulaC22H24Cl2FN5OS
Molecular Weight496.44 g/mol
Exact Mass495.11
IUPAC Name3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea
SMILESCCN(CC)CCCN(C(=O)Nc1c(Cl)cncc1Cl)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H24Cl2FN5OS/c1-3-29(4-2)10-5-11-30(21(31)28-20-17(23)12-26-13-18(20)24)22-27-19(14-32-22)15-6-8-16(25)9-7-15/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,26,28,31)
InChIKeyUAADJAIJCLIIPP-UHFFFAOYSA-N
XLogP6.42
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea (CID 44530394) is 3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea is CCN(CC)CCCN(C(=O)Nc1c(Cl)cncc1Cl)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea?
The InChIKey is UAADJAIJCLIIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2FN5OS/c1-3-29(4-2)10-5-11-30(21(31)28-20-17(23)12-26-13-18(20)24)22-27-19(14-32-22)15-6-8-16(25)9-7-15/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,26,28,31).
What are the key properties of 3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea?
3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea has a molecular weight of 496.44 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 44530394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).