1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea

C21H26N4O2S — CID 2895163

IUPAC1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1
InChIInChI=1S/C21H26N4O2S/c1-2-27-17-5-3-16(4-6-17)22-19(26)23-20-25-24-18(28-20)21-10-13-7-14(11-21)9-15(8-13)12-21/h3-6,13-15H,2,7-12H2,1H3,(H2,22,23,25,26)
InChIKeySDPZKWGIXRYTHP-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.05
Rot. Bonds5

About 1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea

1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea (PubChem CID 2895163) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
PubChem CID2895163
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1
InChIInChI=1S/C21H26N4O2S/c1-2-27-17-5-3-16(4-6-17)22-19(26)23-20-25-24-18(28-20)21-10-13-7-14(11-21)9-15(8-13)12-21/h3-6,13-15H,2,7-12H2,1H3,(H2,22,23,25,26)
InChIKeySDPZKWGIXRYTHP-UHFFFAOYSA-N
XLogP5.05
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 52893411
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
CID 1420599
1-(4-ethoxyphenyl)-3-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 1335320
N-(4-ethoxyphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 4231601
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide
CID 29388586
N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5214259
1-(2-adamantyl)-3-(4-ethoxyphenyl)urea
CID 17283236
1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea
CID 2890490
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-N-benzyl-4-ethoxybenzamide
CID 4061628
1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
CID 1386876
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 52893396

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea (CID 2895163) is 1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1.
What is the InChIKey of 1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea?
The InChIKey is SDPZKWGIXRYTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-2-27-17-5-3-16(4-6-17)22-19(26)23-20-25-24-18(28-20)21-10-13-7-14(11-21)9-15(8-13)12-21/h3-6,13-15H,2,7-12H2,1H3,(H2,22,23,25,26).
What are the key properties of 1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea?
1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea has a molecular weight of 398.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 2895163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).