2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

C18H31N3O2S — CID 3399602

IUPAC2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCCCCCCC(=O)N(Cc1nc(C(=O)NC(C)C)cs1)C(C)C
InChIInChI=1S/C18H31N3O2S/c1-6-7-8-9-10-17(22)21(14(4)5)11-16-20-15(12-24-16)18(23)19-13(2)3/h12-14H,6-11H2,1-5H3,(H,19,23)
InChIKeyFWQLMRSGOAUKNA-UHFFFAOYSA-N
MW353.53 g/mol
LogP3.99
Rot. Bonds10

About 2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 3399602) has the molecular formula C18H31N3O2S and a molecular weight of 353.53 g/mol. Its IUPAC name is 2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID3399602
Molecular FormulaC18H31N3O2S
Molecular Weight353.53 g/mol
Exact Mass353.21
IUPAC Name2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCCCCCCC(=O)N(Cc1nc(C(=O)NC(C)C)cs1)C(C)C
InChIInChI=1S/C18H31N3O2S/c1-6-7-8-9-10-17(22)21(14(4)5)11-16-20-15(12-24-16)18(23)19-13(2)3/h12-14H,6-11H2,1-5H3,(H,19,23)
InChIKeyFWQLMRSGOAUKNA-UHFFFAOYSA-N
XLogP3.99
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[propanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 810497
ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3525760
2-[[3-methylbutanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 3494429
N-propan-2-yl-2-[[propan-2-yl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 7397194
methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3888215
2-[[(2,2-diphenylacetyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1195988
2-[[decanoyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 4660175
N-butyl-2-[[butyl(decanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5023262
methyl 2-[[hexanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5133058
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196095
N-hexyl-2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3324910
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4031134

Frequently Asked Questions

What is the IUPAC name of 2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 3399602) is 2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is CCCCCCC(=O)N(Cc1nc(C(=O)NC(C)C)cs1)C(C)C.
What is the InChIKey of 2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is FWQLMRSGOAUKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S/c1-6-7-8-9-10-17(22)21(14(4)5)11-16-20-15(12-24-16)18(23)19-13(2)3/h12-14H,6-11H2,1-5H3,(H,19,23).
What are the key properties of 2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 353.53 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3399602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).