3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea

C25H33ClFN5OS — CID 11670645

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCN(C)Cc1ncc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIInChI=1S/C25H33ClFN5OS/c1-30(2)17-24-28-16-23(34-24)18-5-8-20(9-6-18)32(14-13-31-11-3-4-12-31)25(33)29-19-7-10-22(27)21(26)15-19/h5,7,10,15-16,20H,3-4,6,8-9,11-14,17H2,1-2H3,(H,29,33)
InChIKeyBIFFIEOCGJSJAA-UHFFFAOYSA-N
MW506.09 g/mol
LogP5.56
Rot. Bonds8

About 3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea

3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 11670645) has the molecular formula C25H33ClFN5OS and a molecular weight of 506.09 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID11670645
Molecular FormulaC25H33ClFN5OS
Molecular Weight506.09 g/mol
Exact Mass505.21
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCN(C)Cc1ncc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIInChI=1S/C25H33ClFN5OS/c1-30(2)17-24-28-16-23(34-24)18-5-8-20(9-6-18)32(14-13-31-11-3-4-12-31)25(33)29-19-7-10-22(27)21(26)15-19/h5,7,10,15-16,20H,3-4,6,8-9,11-14,17H2,1-2H3,(H,29,33)
InChIKeyBIFFIEOCGJSJAA-UHFFFAOYSA-N
XLogP5.56
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.09
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 11670645) is 3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea is CN(C)Cc1ncc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is BIFFIEOCGJSJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClFN5OS/c1-30(2)17-24-28-16-23(34-24)18-5-8-20(9-6-18)32(14-13-31-11-3-4-12-31)25(33)29-19-7-10-22(27)21(26)15-19/h5,7,10,15-16,20H,3-4,6,8-9,11-14,17H2,1-2H3,(H,29,33).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 506.09 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[4-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 11670645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).