3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea

C25H32ClFN4OS — CID 11627316

IUPAC3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccsc4)C[C@H]23)CC1
InChIInChI=1S/C25H32ClFN4OS/c1-29-10-12-30(13-11-29)8-2-9-31(24(32)28-19-3-4-22(27)21(26)15-19)23-5-7-25(16-20(23)25)18-6-14-33-17-18/h3-4,6,14-15,17,20,23H,2,5,7-13,16H2,1H3,(H,28,32)/t20-,23-,25-/m1/s1
InChIKeyGWFKATTZFMEJMS-QFZRFWILSA-N
MW491.08 g/mol
LogP5.13
Rot. Bonds7

About 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea

3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea (PubChem CID 11627316) has the molecular formula C25H32ClFN4OS and a molecular weight of 491.08 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea
PubChem CID11627316
Molecular FormulaC25H32ClFN4OS
Molecular Weight491.08 g/mol
Exact Mass490.20
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccsc4)C[C@H]23)CC1
InChIInChI=1S/C25H32ClFN4OS/c1-29-10-12-30(13-11-29)8-2-9-31(24(32)28-19-3-4-22(27)21(26)15-19)23-5-7-25(16-20(23)25)18-6-14-33-17-18/h3-4,6,14-15,17,20,23H,2,5,7-13,16H2,1H3,(H,28,32)/t20-,23-,25-/m1/s1
InChIKeyGWFKATTZFMEJMS-QFZRFWILSA-N
XLogP5.13
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea (CID 11627316) is 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea is CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccsc4)C[C@H]23)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea?
The InChIKey is GWFKATTZFMEJMS-QFZRFWILSA-N. The full InChI is InChI=1S/C25H32ClFN4OS/c1-29-10-12-30(13-11-29)8-2-9-31(24(32)28-19-3-4-22(27)21(26)15-19)23-5-7-25(16-20(23)25)18-6-14-33-17-18/h3-4,6,14-15,17,20,23H,2,5,7-13,16H2,1H3,(H,28,32)/t20-,23-,25-/m1/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea has a molecular weight of 491.08 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-thiophen-3-yl-2-bicyclo[3.1.0]hexanyl]urea is sourced from PubChem (CID 11627316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).