N-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide

C22H22N4O2S — CID 108776317

IUPACN-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2csc(Nc3nc4cc(C(C)C)ccc4o3)n2)cc1
InChIInChI=1S/C22H22N4O2S/c1-13(2)17-8-9-20-18(10-17)24-21(28-20)26-22-25-19(12-29-22)16-6-4-15(5-7-16)11-23-14(3)27/h4-10,12-13H,11H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyRLZBOUXSYIHSID-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.45
Rot. Bonds6

About N-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide

N-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide (PubChem CID 108776317) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
PubChem CID108776317
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2csc(Nc3nc4cc(C(C)C)ccc4o3)n2)cc1
InChIInChI=1S/C22H22N4O2S/c1-13(2)17-8-9-20-18(10-17)24-21(28-20)26-22-25-19(12-29-22)16-6-4-15(5-7-16)11-23-14(3)27/h4-10,12-13H,11H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyRLZBOUXSYIHSID-UHFFFAOYSA-N
XLogP5.45
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[2-(1,3-benzoxazol-2-ylamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 108776305
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-propan-2-yl-1,3-benzoxazol-2-amine
CID 108772054
N-[[4-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 9343440
N-[[4-[2-(3-fluoro-4-methylanilino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 24505657
N-[[4-[2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 108776313
N-[[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 9343570
N-[[4-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 9343278
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
CID 108762412
ethyl N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamate
CID 108739772
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-2-phenylacetamide
CID 108762419
4-(acetamidomethyl)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide
CID 46629026
4-(acetamidomethyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 46820023

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide (CID 108776317) is N-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2csc(Nc3nc4cc(C(C)C)ccc4o3)n2)cc1.
What is the InChIKey of N-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The InChIKey is RLZBOUXSYIHSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-13(2)17-8-9-20-18(10-17)24-21(28-20)26-22-25-19(12-29-22)16-6-4-15(5-7-16)11-23-14(3)27/h4-10,12-13H,11H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
N-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide has a molecular weight of 406.51 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 108776317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).