1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea

C17H18N4OS — CID 167101331

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(N3CCCC3)cc2)cs1
InChIInChI=1S/C17H18N4OS/c1-2-16-19-15(12-23-16)20-17(22)18-11-13-5-7-14(8-6-13)21-9-3-4-10-21/h1,5-8,12H,3-4,9-11H2,(H2,18,20,22)
InChIKeyNLMOJLJWRYOXEO-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.05
Rot. Bonds4

About 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea (PubChem CID 167101331) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
PubChem CID167101331
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(N3CCCC3)cc2)cs1
InChIInChI=1S/C17H18N4OS/c1-2-16-19-15(12-23-16)20-17(22)18-11-13-5-7-14(8-6-13)21-9-3-4-10-21/h1,5-8,12H,3-4,9-11H2,(H2,18,20,22)
InChIKeyNLMOJLJWRYOXEO-UHFFFAOYSA-N
XLogP3.05
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-(Dimethylamino)phenyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 53557060
1-[3-[(Dimethylamino)methyl]phenyl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea
CID 72106030
3-[4-(2-Aminothiazol-4-yl)phenyl]-1,1-dibutyl-urea
CID 5272260
1-(4-Methylthiazol-2-yl)-3-(5-oxo-1-(p-tolyl)pyrrolidin-3-yl)urea
CID 18564158
1-[4-(2-Aminothiazol-4-yl)phenyl]-3-prop-2-ynyl-urea
CID 5272276
1,1-Dibutyl-3-[4-[2-(butylamino)thiazol-4-yl]phenyl]urea
CID 5272553
1-[4-[(1S)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97233107
1-[4-[(1S)-1-[(2-amino-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 164642776
1-(3-Fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11544581
1-[4-[[Methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11639337
1-[4-[(1-Ethylcyclopropyl)-propylamino]-1,3-thiazol-2-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 87816843
N-(2-methyl-1,3-thiazol-4-yl)-4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxamide
CID 145485942

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea (CID 167101331) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea is C#Cc1nc(NC(=O)NCc2ccc(N3CCCC3)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
The InChIKey is NLMOJLJWRYOXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-2-16-19-15(12-23-16)20-17(22)18-11-13-5-7-14(8-6-13)21-9-3-4-10-21/h1,5-8,12H,3-4,9-11H2,(H2,18,20,22).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea has a molecular weight of 326.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea is sourced from PubChem (CID 167101331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).