N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide

C19H27N3O2S — CID 2870800

IUPACN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide
SMILESCCCCNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C19H27N3O2S/c1-2-3-4-20-16(23)17(24)22-18-21-15(11-25-18)19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14H,2-10H2,1H3,(H,20,23)(H,21,22,24)
InChIKeySSTXDSSRVXIZCZ-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.47
Rot. Bonds5

About N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide

N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide (PubChem CID 2870800) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide.

Molecular Properties

Compound NameN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide
PubChem CID2870800
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC NameN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide
SMILESCCCCNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C19H27N3O2S/c1-2-3-4-20-16(23)17(24)22-18-21-15(11-25-18)19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14H,2-10H2,1H3,(H,20,23)(H,21,22,24)
InChIKeySSTXDSSRVXIZCZ-UHFFFAOYSA-N
XLogP3.47
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

CID 2870842
CID 2870842
CID 3804410
CID 3804410
CID 2870696
CID 2870696
CID 2870779
CID 2870779
CID 2834325
CID 2834325
CID 23761567
CID 23761567
CID 24102945
CID 24102945
CID 118726229
CID 118726229
CID 2870807
CID 2870807
CID 2870837
CID 2870837
CID 2834326
CID 2834326
CID 24575844
CID 24575844

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide?
The IUPAC name of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide (CID 2870800) is N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide.
What is the SMILES notation for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide?
The canonical SMILES for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide is CCCCNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1.
What is the InChIKey of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide?
The InChIKey is SSTXDSSRVXIZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-2-3-4-20-16(23)17(24)22-18-21-15(11-25-18)19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14H,2-10H2,1H3,(H,20,23)(H,21,22,24).
What are the key properties of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide?
N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide has a molecular weight of 361.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide is sourced from PubChem (CID 2870800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).