N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide

C19H20ClN3O2S — CID 70249702

IUPACN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide
SMILESC=CC(C)(C)Cc1nc2cc(CC(=O)Nc3snc(C)c3Cl)ccc2o1
InChIInChI=1S/C19H20ClN3O2S/c1-5-19(3,4)10-16-21-13-8-12(6-7-14(13)25-16)9-15(24)22-18-17(20)11(2)23-26-18/h5-8H,1,9-10H2,2-4H3,(H,22,24)
InChIKeyBLLISHFKNLWEFR-UHFFFAOYSA-N
MW389.91 g/mol
LogP5.18
Rot. Bonds6

About N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide

N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide (PubChem CID 70249702) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide
PubChem CID70249702
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC NameN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide
SMILESC=CC(C)(C)Cc1nc2cc(CC(=O)Nc3snc(C)c3Cl)ccc2o1
InChIInChI=1S/C19H20ClN3O2S/c1-5-19(3,4)10-16-21-13-8-12(6-7-14(13)25-16)9-15(24)22-18-17(20)11(2)23-26-18/h5-8H,1,9-10H2,2-4H3,(H,22,24)
InChIKeyBLLISHFKNLWEFR-UHFFFAOYSA-N
XLogP5.18
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.91
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide (CID 70249702) is N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide is C=CC(C)(C)Cc1nc2cc(CC(=O)Nc3snc(C)c3Cl)ccc2o1.
What is the InChIKey of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is BLLISHFKNLWEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-5-19(3,4)10-16-21-13-8-12(6-7-14(13)25-16)9-15(24)22-18-17(20)11(2)23-26-18/h5-8H,1,9-10H2,2-4H3,(H,22,24).
What are the key properties of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide?
N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 389.91 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylbut-3-enyl)-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 70249702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).