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

C23H29ClFN5OS — CID 11634329

IUPAC1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESNCc1ncc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIInChI=1S/C23H29ClFN5OS/c24-19-13-17(5-8-20(19)25)28-23(31)30(12-11-29-9-1-2-10-29)18-6-3-16(4-7-18)21-15-27-22(14-26)32-21/h3,5,8,13,15,18H,1-2,4,6-7,9-12,14,26H2,(H,28,31)
InChIKeySJSUVBILNKORMJ-UHFFFAOYSA-N
MW478.04 g/mol
LogP4.96
Rot. Bonds7

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

1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 11634329) has the molecular formula C23H29ClFN5OS and a molecular weight of 478.04 g/mol. Its IUPAC name is 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID11634329
Molecular FormulaC23H29ClFN5OS
Molecular Weight478.04 g/mol
Exact Mass477.18
IUPAC Name1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESNCc1ncc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIInChI=1S/C23H29ClFN5OS/c24-19-13-17(5-8-20(19)25)28-23(31)30(12-11-29-9-1-2-10-29)18-6-3-16(4-7-18)21-15-27-22(14-26)32-21/h3,5,8,13,15,18H,1-2,4,6-7,9-12,14,26H2,(H,28,31)
InChIKeySJSUVBILNKORMJ-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-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea with MolForge

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Related Compounds

3-(3-Chloro-4-fluorophenyl)-1-(4-(2-((dimethylamino)methyl)thiazol-5-yl)cyclohex-3-enyl)-1-(2-(pyrrolidin-1-yl)ethyl)urea
CID 11670645
1-(4-(5-(Aminomethyl)thiazol-2-yl)cyclohex-3-enyl)-3-(3-chloro-4-fluorophenyl)-1-(2-(pyrrolidin-1-yl)ethyl)urea
CID 11691468
3-(3-Chloro-4-fluorophenyl)-1-(4-(2-cyanothiazol-5-yl)cyclohex-3-enyl)-1-(2-(pyrrolidin-1-yl)ethyl)urea
CID 44424270
(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 168297299
(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 154636963
(2S)-N-(3-chlorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636964
(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide
CID 154636965
(2S)-N-(2-chloro-3-pyridinyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636969
(2S)-N-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636976
1-[(5-Ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(1-phenylpyrrolidin-3-yl)urea
CID 71865021
1-[1-(2-Fluorophenyl)piperidin-3-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 75435549
(2S)-N-(4-chloro-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 168275441

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (CID 11634329) is 1-[4-[2-(aminomethyl)-1,3-thiazol-5-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-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is NCc1ncc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1.
What is the InChIKey of 1-[4-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is SJSUVBILNKORMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN5OS/c24-19-13-17(5-8-20(19)25)28-23(31)30(12-11-29-9-1-2-10-29)18-6-3-16(4-7-18)21-15-27-22(14-26)32-21/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-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
1-[4-[2-(aminomethyl)-1,3-thiazol-5-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-[2-(aminomethyl)-1,3-thiazol-5-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 11634329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).