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

C20H28N4OS — CID 126782459

IUPAC3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
SMILESCCc1nc(C(C)NC(=O)N(C)Cc2ccccc2N2CCCC2)cs1
InChIInChI=1S/C20H28N4OS/c1-4-19-22-17(14-26-19)15(2)21-20(25)23(3)13-16-9-5-6-10-18(16)24-11-7-8-12-24/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,21,25)
InChIKeyCXBQTRFBDGTYGR-UHFFFAOYSA-N
MW372.54 g/mol
LogP4.21
Rot. Bonds6

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

3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea (PubChem CID 126782459) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
PubChem CID126782459
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
SMILESCCc1nc(C(C)NC(=O)N(C)Cc2ccccc2N2CCCC2)cs1
InChIInChI=1S/C20H28N4OS/c1-4-19-22-17(14-26-19)15(2)21-20(25)23(3)13-16-9-5-6-10-18(16)24-11-7-8-12-24/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,21,25)
InChIKeyCXBQTRFBDGTYGR-UHFFFAOYSA-N
XLogP4.21
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea with MolForge

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Related Compounds

1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 86986794
N-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 126794943
1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
CID 99117209
4-[[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025212
2-chloro-N-[1-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]benzamide
CID 51233297
1-methyl-3-pyridin-3-yl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 51264469
1-methyl-1-[(2-piperidin-1-ylphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
CID 24616049
2-amino-N-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-phenylpropanamide;dihydrochloride
CID 119886452
1-amino-N-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119886464
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438791
1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 55696576
3-(1-cyclopropylpiperidin-4-yl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 87003169

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea?
The IUPAC name of 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea (CID 126782459) is 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea.
What is the SMILES notation for 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea?
The canonical SMILES for 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea is CCc1nc(C(C)NC(=O)N(C)Cc2ccccc2N2CCCC2)cs1.
What is the InChIKey of 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea?
The InChIKey is CXBQTRFBDGTYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-4-19-22-17(14-26-19)15(2)21-20(25)23(3)13-16-9-5-6-10-18(16)24-11-7-8-12-24/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,21,25).
What are the key properties of 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea?
3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea has a molecular weight of 372.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea is sourced from PubChem (CID 126782459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).