N-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide

C22H40N2OS — CID 59079358

IUPACN-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide
SMILESCCCCCCCCCCCCCCCc1nc(C)sc1C(=O)NCC
InChIInChI=1S/C22H40N2OS/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(22(25)23-5-2)26-19(3)24-20/h4-18H2,1-3H3,(H,23,25)
InChIKeyNWZOLOWGJQQDPE-UHFFFAOYSA-N
MW380.64 g/mol
LogP6.83
Rot. Bonds16

About N-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide

N-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide (PubChem CID 59079358) has the molecular formula C22H40N2OS and a molecular weight of 380.64 g/mol. Its IUPAC name is N-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide
PubChem CID59079358
Molecular FormulaC22H40N2OS
Molecular Weight380.64 g/mol
Exact Mass380.29
IUPAC NameN-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide
SMILESCCCCCCCCCCCCCCCc1nc(C)sc1C(=O)NCC
InChIInChI=1S/C22H40N2OS/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(22(25)23-5-2)26-19(3)24-20/h4-18H2,1-3H3,(H,23,25)
InChIKeyNWZOLOWGJQQDPE-UHFFFAOYSA-N
XLogP6.83
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.64
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide (CID 59079358) is N-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide is CCCCCCCCCCCCCCCc1nc(C)sc1C(=O)NCC.
What is the InChIKey of N-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide?
The InChIKey is NWZOLOWGJQQDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2OS/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(22(25)23-5-2)26-19(3)24-20/h4-18H2,1-3H3,(H,23,25).
What are the key properties of N-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide?
N-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide has a molecular weight of 380.64 g/mol, XLogP of 6.83, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-4-pentadecyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59079358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).