1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea

C14H21N5O2S — CID 94120105

IUPAC1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea
SMILESCOCCN(Cc1cccs1)C(=O)N[C@H](C)c1nncn1C
InChIInChI=1S/C14H21N5O2S/c1-11(13-17-15-10-18(13)2)16-14(20)19(6-7-21-3)9-12-5-4-8-22-12/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,16,20)/t11-/m1/s1
InChIKeyQKZJVOLRKCWMHS-LLVKDONJSA-N
MW323.42 g/mol
LogP1.80
Rot. Bonds7

About 1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea

1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea (PubChem CID 94120105) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea
PubChem CID94120105
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea
SMILESCOCCN(Cc1cccs1)C(=O)N[C@H](C)c1nncn1C
InChIInChI=1S/C14H21N5O2S/c1-11(13-17-15-10-18(13)2)16-14(20)19(6-7-21-3)9-12-5-4-8-22-12/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,16,20)/t11-/m1/s1
InChIKeyQKZJVOLRKCWMHS-LLVKDONJSA-N
XLogP1.80
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea
CID 94970622
5-[2-methoxyethyl(thiophen-2-ylmethyl)amino]-3-methyl-5-oxopentanoic acid
CID 62965242
N-(2-methoxyethyl)-4-(propan-2-ylamino)-N-(thiophen-2-ylmethyl)butanamide
CID 60939568
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119950
(2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94120095
2-amino-N-(2-methoxyethyl)-4-methyl-N-(thiophen-2-ylmethyl)pentanamide
CID 54869709
1-(furan-2-ylmethyl)-1-methyl-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94120017
4-bromo-N-(2-methoxyethyl)-1-methyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 60700789
2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81084411
1-(2-methoxyethyl)-3-(4-sulfamoylphenyl)-1-(thiophen-2-ylmethyl)urea
CID 17469327
4-chloro-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 55204256
N-(2-methoxyethyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 17398213

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea (CID 94120105) is 1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea is COCCN(Cc1cccs1)C(=O)N[C@H](C)c1nncn1C.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea?
The InChIKey is QKZJVOLRKCWMHS-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-11(13-17-15-10-18(13)2)16-14(20)19(6-7-21-3)9-12-5-4-8-22-12/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,16,20)/t11-/m1/s1.
What are the key properties of 1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea?
1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea has a molecular weight of 323.42 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 94120105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).