2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone

C18H23N3O3S — CID 9422213

IUPAC2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc(CC(=O)N3CCOCC3)sc2C)c1C
InChIInChI=1S/C18H23N3O3S/c1-10-16(12(3)22)11(2)19-17(10)18-13(4)25-14(20-18)9-15(23)21-5-7-24-8-6-21/h19H,5-9H2,1-4H3
InChIKeyBAVHDMPVOVOTQI-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.67
Rot. Bonds4

About 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone

2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone (PubChem CID 9422213) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone
PubChem CID9422213
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc(CC(=O)N3CCOCC3)sc2C)c1C
InChIInChI=1S/C18H23N3O3S/c1-10-16(12(3)22)11(2)19-17(10)18-13(4)25-14(20-18)9-15(23)21-5-7-24-8-6-21/h19H,5-9H2,1-4H3
InChIKeyBAVHDMPVOVOTQI-UHFFFAOYSA-N
XLogP2.67
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone (CID 9422213) is 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone is CC(=O)c1c(C)[nH]c(-c2nc(CC(=O)N3CCOCC3)sc2C)c1C.
What is the InChIKey of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone?
The InChIKey is BAVHDMPVOVOTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-10-16(12(3)22)11(2)19-17(10)18-13(4)25-14(20-18)9-15(23)21-5-7-24-8-6-21/h19H,5-9H2,1-4H3.
What are the key properties of 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone?
2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 361.47 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 9422213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).