(1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea

C19H23F3N4OS — CID 87637179

IUPAC(1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea
SMILESCc1cn(-c2ccc(C(F)(F)F)cc2)/c(=N/C(=O)NCCCN2CCCC2)s1
InChIInChI=1S/C19H23F3N4OS/c1-14-13-26(16-7-5-15(6-8-16)19(20,21)22)18(28-14)24-17(27)23-9-4-12-25-10-2-3-11-25/h5-8,13H,2-4,9-12H2,1H3,(H,23,27)/b24-18-
InChIKeyIHJCASRFPDMYOC-MOHJPFBDSA-N
MW412.48 g/mol
LogP3.96
Rot. Bonds5

About (1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea

(1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea (PubChem CID 87637179) has the molecular formula C19H23F3N4OS and a molecular weight of 412.48 g/mol. Its IUPAC name is (1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

Compound Name(1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea
PubChem CID87637179
Molecular FormulaC19H23F3N4OS
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC Name(1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea
SMILESCc1cn(-c2ccc(C(F)(F)F)cc2)/c(=N/C(=O)NCCCN2CCCC2)s1
InChIInChI=1S/C19H23F3N4OS/c1-14-13-26(16-7-5-15(6-8-16)19(20,21)22)18(28-14)24-17(27)23-9-4-12-25-10-2-3-11-25/h5-8,13H,2-4,9-12H2,1H3,(H,23,27)/b24-18-
InChIKeyIHJCASRFPDMYOC-MOHJPFBDSA-N
XLogP3.96
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea
CID 87449945
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 111429533
1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride
CID 22500411
N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzamide;hydrochloride
CID 119391119
6-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]hexan-1-one
CID 54339504
N-(3-piperazin-1-ylpropyl)-3-[4-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119392989
N-(3-piperidin-1-ylpropyl)-4-pyrrol-1-ylbenzamide
CID 11630984
N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111415880
4-methyl-N-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 59338656
(1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495351
3-pyrrolidin-1-ylpropylcarbamic acid
CID 67998404
2,2-difluoro-N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(4-methoxyphenyl)acetamide
CID 109476397

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea?
The IUPAC name of (1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea (CID 87637179) is (1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea.
What is the SMILES notation for (1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea?
The canonical SMILES for (1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea is Cc1cn(-c2ccc(C(F)(F)F)cc2)/c(=N/C(=O)NCCCN2CCCC2)s1.
What is the InChIKey of (1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea?
The InChIKey is IHJCASRFPDMYOC-MOHJPFBDSA-N. The full InChI is InChI=1S/C19H23F3N4OS/c1-14-13-26(16-7-5-15(6-8-16)19(20,21)22)18(28-14)24-17(27)23-9-4-12-25-10-2-3-11-25/h5-8,13H,2-4,9-12H2,1H3,(H,23,27)/b24-18-.
What are the key properties of (1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea?
(1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea has a molecular weight of 412.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 87637179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).