N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide

C22H27N3O5S — CID 11190035

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide
SMILESCOc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3nc(C)c(C)s3)C2)cc1O[C@@H]1CCOC1
InChIInChI=1S/C22H27N3O5S/c1-13-14(2)31-22(23-13)24-20(26)11-25-10-16(9-21(25)27)15-4-5-18(28-3)19(8-15)30-17-6-7-29-12-17/h4-5,8,16-17H,6-7,9-12H2,1-3H3,(H,23,24,26)/t16-,17-/m1/s1
InChIKeyOUJBYKBEZITXJY-IAGOWNOFSA-N
MW445.54 g/mol
LogP2.89
Rot. Bonds7

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide (PubChem CID 11190035) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide
PubChem CID11190035
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide
SMILESCOc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3nc(C)c(C)s3)C2)cc1O[C@@H]1CCOC1
InChIInChI=1S/C22H27N3O5S/c1-13-14(2)31-22(23-13)24-20(26)11-25-10-16(9-21(25)27)15-4-5-18(28-3)19(8-15)30-17-6-7-29-12-17/h4-5,8,16-17H,6-7,9-12H2,1-3H3,(H,23,24,26)/t16-,17-/m1/s1
InChIKeyOUJBYKBEZITXJY-IAGOWNOFSA-N
XLogP2.89
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide (CID 11190035) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide is COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3nc(C)c(C)s3)C2)cc1O[C@@H]1CCOC1.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide?
The InChIKey is OUJBYKBEZITXJY-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-13-14(2)31-22(23-13)24-20(26)11-25-10-16(9-21(25)27)15-4-5-18(28-3)19(8-15)30-17-6-7-29-12-17/h4-5,8,16-17H,6-7,9-12H2,1-3H3,(H,23,24,26)/t16-,17-/m1/s1.
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide has a molecular weight of 445.54 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide is sourced from PubChem (CID 11190035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).