1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea

C21H25N3OS — CID 90628030

IUPAC1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea
SMILESO=C(NCc1cncc(-c2ccsc2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25N3OS/c25-20(24-21-7-14-3-15(8-21)5-16(4-14)9-21)23-11-17-6-19(12-22-10-17)18-1-2-26-13-18/h1-2,6,10,12-16H,3-5,7-9,11H2,(H2,23,24,25)
InChIKeyJWKHAZOCYPXMKY-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.58
Rot. Bonds4

About 1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea

1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea (PubChem CID 90628030) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea
PubChem CID90628030
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea
SMILESO=C(NCc1cncc(-c2ccsc2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25N3OS/c25-20(24-21-7-14-3-15(8-21)5-16(4-14)9-21)23-11-17-6-19(12-22-10-17)18-1-2-26-13-18/h1-2,6,10,12-16H,3-5,7-9,11H2,(H2,23,24,25)
InChIKeyJWKHAZOCYPXMKY-UHFFFAOYSA-N
XLogP4.58
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
CID 122246182
2-cyclopentylsulfanyl-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]acetamide
CID 90627949
(1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide
CID 99877543
4-(4-methylphenyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]benzamide
CID 90627855
N-[(5-thiophen-3-yl-3-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 90628002
1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275978
2-pyridin-3-yloxy-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]acetamide
CID 90627965
N-[(5-thiophen-3-yl-3-pyridinyl)methyl]-1H-indole-3-carboxamide
CID 90627962
N-[(5-thiophen-3-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzamide
CID 90627839
3-(3-fluoro-4-methylphenyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]propanamide
CID 90627902
1-(1,3-benzoxazol-2-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 90628011
4-[(3R)-3-methoxypyrrolidin-1-yl]-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]benzamide
CID 99877599

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea (CID 90628030) is 1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea is O=C(NCc1cncc(-c2ccsc2)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea?
The InChIKey is JWKHAZOCYPXMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c25-20(24-21-7-14-3-15(8-21)5-16(4-14)9-21)23-11-17-6-19(12-22-10-17)18-1-2-26-13-18/h1-2,6,10,12-16H,3-5,7-9,11H2,(H2,23,24,25).
What are the key properties of 1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea?
1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea has a molecular weight of 367.52 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(5-thiophen-3-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 90628030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).