4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide

C20H22N4O3S — CID 9362111

IUPAC4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c1C
InChIInChI=1S/C20H22N4O3S/c1-11-17(13(3)25)12(2)21-18(11)19(26)22-14-4-5-15-16(10-14)28-20(23-15)24-6-8-27-9-7-24/h4-5,10,21H,6-9H2,1-3H3,(H,22,26)
InChIKeyYWRFMLWWOVMPKN-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.53
Rot. Bonds4

About 4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide

4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide (PubChem CID 9362111) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide
PubChem CID9362111
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c1C
InChIInChI=1S/C20H22N4O3S/c1-11-17(13(3)25)12(2)21-18(11)19(26)22-14-4-5-15-16(10-14)28-20(23-15)24-6-8-27-9-7-24/h4-5,10,21H,6-9H2,1-3H3,(H,22,26)
InChIKeyYWRFMLWWOVMPKN-UHFFFAOYSA-N
XLogP3.53
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

1,3,5-trimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrazole-4-carboxamide
CID 99172414
3-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
CID 39761645
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 9166050
2,4,5-trimethoxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 17493258
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)furan-3-carboxamide
CID 27021882
2,5-dichloro-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
CID 37040838
4-chloro-2-fluoro-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 25499411
trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 37040801
3-(2,6-dichlorophenyl)-5-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-4-carboxamide
CID 39624353
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 9405180
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426
4-acetyl-3,5-dimethyl-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]-1H-pyrrole-2-carboxamide
CID 49498040

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide (CID 9362111) is 4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is YWRFMLWWOVMPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-11-17(13(3)25)12(2)21-18(11)19(26)22-14-4-5-15-16(10-14)28-20(23-15)24-6-8-27-9-7-24/h4-5,10,21H,6-9H2,1-3H3,(H,22,26).
What are the key properties of 4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 9362111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).