N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C23H23N3O4S — CID 93491174

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(C)c2sc(N(C[C@H]3CCCO3)C(=O)Cn3c(=O)oc4ccccc43)nc12
InChIInChI=1S/C23H23N3O4S/c1-14-9-10-15(2)21-20(14)24-22(31-21)26(12-16-6-5-11-29-16)19(27)13-25-17-7-3-4-8-18(17)30-23(25)28/h3-4,7-10,16H,5-6,11-13H2,1-2H3/t16-/m1/s1
InChIKeyIULNGYUPRYQTLB-MRXNPFEDSA-N
MW437.52 g/mol
LogP4.03
Rot. Bonds5

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 93491174) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID93491174
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(C)c2sc(N(C[C@H]3CCCO3)C(=O)Cn3c(=O)oc4ccccc43)nc12
InChIInChI=1S/C23H23N3O4S/c1-14-9-10-15(2)21-20(14)24-22(31-21)26(12-16-6-5-11-29-16)19(27)13-25-17-7-3-4-8-18(17)30-23(25)28/h3-4,7-10,16H,5-6,11-13H2,1-2H3/t16-/m1/s1
InChIKeyIULNGYUPRYQTLB-MRXNPFEDSA-N
XLogP4.03
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43962394
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989745
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839097
N-[(2-methylphenyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 131897549
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8720224
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43962340
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 16849252
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989709
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide
CID 55335380
N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 55439011
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589915
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43962124

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 93491174) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1ccc(C)c2sc(N(C[C@H]3CCCO3)C(=O)Cn3c(=O)oc4ccccc43)nc12.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is IULNGYUPRYQTLB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-14-9-10-15(2)21-20(14)24-22(31-21)26(12-16-6-5-11-29-16)19(27)13-25-17-7-3-4-8-18(17)30-23(25)28/h3-4,7-10,16H,5-6,11-13H2,1-2H3/t16-/m1/s1.
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 437.52 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 93491174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).