1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

C16H27N3O2S — CID 97073671

IUPAC1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCOCCC1(CNC(=O)N[C@@H](C)c2nc(C)cs2)CCCC1
InChIInChI=1S/C16H27N3O2S/c1-12-10-22-14(18-12)13(2)19-15(20)17-11-16(8-9-21-3)6-4-5-7-16/h10,13H,4-9,11H2,1-3H3,(H2,17,19,20)/t13-/m0/s1
InChIKeyLQIUELXQGFPQGF-ZDUSSCGKSA-N
MW325.48 g/mol
LogP3.41
Rot. Bonds7

About 1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (PubChem CID 97073671) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
PubChem CID97073671
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCOCCC1(CNC(=O)N[C@@H](C)c2nc(C)cs2)CCCC1
InChIInChI=1S/C16H27N3O2S/c1-12-10-22-14(18-12)13(2)19-15(20)17-11-16(8-9-21-3)6-4-5-7-16/h10,13H,4-9,11H2,1-3H3,(H2,17,19,20)/t13-/m0/s1
InChIKeyLQIUELXQGFPQGF-ZDUSSCGKSA-N
XLogP3.41
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (CID 97073671) is 1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is COCCC1(CNC(=O)N[C@@H](C)c2nc(C)cs2)CCCC1.
What is the InChIKey of 1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is LQIUELXQGFPQGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-12-10-22-14(18-12)13(2)19-15(20)17-11-16(8-9-21-3)6-4-5-7-16/h10,13H,4-9,11H2,1-3H3,(H2,17,19,20)/t13-/m0/s1.
What are the key properties of 1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 325.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 97073671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).