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

C23H29ClFN5OS — CID 11691468

IUPAC1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESNCc1cnc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIInChI=1S/C23H29ClFN5OS/c24-20-13-17(5-8-21(20)25)28-23(31)30(12-11-29-9-1-2-10-29)18-6-3-16(4-7-18)22-27-15-19(14-26)32-22/h3,5,8,13,15,18H,1-2,4,6-7,9-12,14,26H2,(H,28,31)
InChIKeyIZZFEMFQNQCCFU-UHFFFAOYSA-N
MW478.04 g/mol
LogP4.96
Rot. Bonds7

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

1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 11691468) has the molecular formula C23H29ClFN5OS and a molecular weight of 478.04 g/mol. Its IUPAC name is 1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID11691468
Molecular FormulaC23H29ClFN5OS
Molecular Weight478.04 g/mol
Exact Mass477.18
IUPAC Name1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESNCc1cnc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIInChI=1S/C23H29ClFN5OS/c24-20-13-17(5-8-21(20)25)28-23(31)30(12-11-29-9-1-2-10-29)18-6-3-16(4-7-18)22-27-15-19(14-26)32-22/h3,5,8,13,15,18H,1-2,4,6-7,9-12,14,26H2,(H,28,31)
InChIKeyIZZFEMFQNQCCFU-UHFFFAOYSA-N
XLogP4.96
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (CID 11691468) is 1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is NCc1cnc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1.
What is the InChIKey of 1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is IZZFEMFQNQCCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN5OS/c24-20-13-17(5-8-21(20)25)28-23(31)30(12-11-29-9-1-2-10-29)18-6-3-16(4-7-18)22-27-15-19(14-26)32-22/h3,5,8,13,15,18H,1-2,4,6-7,9-12,14,26H2,(H,28,31).
What are the key properties of 1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 478.04 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 11691468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).