N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide

C20H25N3O2S — CID 25173804

IUPACN-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide
SMILESCCCCc1cn(C(C)(C)C)s/c1=N/C(=O)c1cc(C#N)ccc1OC
InChIInChI=1S/C20H25N3O2S/c1-6-7-8-15-13-23(20(2,3)4)26-19(15)22-18(24)16-11-14(12-21)9-10-17(16)25-5/h9-11,13H,6-8H2,1-5H3/b22-19+
InChIKeyZMUHSHMRPQJBQD-ZBJSNUHESA-N
MW371.51 g/mol
LogP4.27
Rot. Bonds5

About N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide

N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide (PubChem CID 25173804) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide.

Molecular Properties

Compound NameN-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide
PubChem CID25173804
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide
SMILESCCCCc1cn(C(C)(C)C)s/c1=N/C(=O)c1cc(C#N)ccc1OC
InChIInChI=1S/C20H25N3O2S/c1-6-7-8-15-13-23(20(2,3)4)26-19(15)22-18(24)16-11-14(12-21)9-10-17(16)25-5/h9-11,13H,6-8H2,1-5H3/b22-19+
InChIKeyZMUHSHMRPQJBQD-ZBJSNUHESA-N
XLogP4.27
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173809
N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide
CID 25174034
N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide
CID 25173567
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide
CID 68623194
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
trans-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 68506840
3-methoxy-4-(2-oxopentoxy)benzonitrile
CID 62042091
4-amino-3-butylbenzonitrile
CID 165437908
2-(5-cyano-2-methoxyphenyl)pentanoic acid
CID 106951145
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
methyl 2-(5-cyano-2-methoxyphenyl)hexanoate
CID 106951150
4-(heptylamino)-3-methoxybenzonitrile
CID 104848308

Frequently Asked Questions

What is the IUPAC name of N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide?
The IUPAC name of N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide (CID 25173804) is N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide.
What is the SMILES notation for N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide?
The canonical SMILES for N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide is CCCCc1cn(C(C)(C)C)s/c1=N/C(=O)c1cc(C#N)ccc1OC.
What is the InChIKey of N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide?
The InChIKey is ZMUHSHMRPQJBQD-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-6-7-8-15-13-23(20(2,3)4)26-19(15)22-18(24)16-11-14(12-21)9-10-17(16)25-5/h9-11,13H,6-8H2,1-5H3/b22-19+.
What are the key properties of N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide?
N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide has a molecular weight of 371.51 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide is sourced from PubChem (CID 25173804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).