N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C21H22N4O2S — CID 24586287

IUPACN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C21H22N4O2S/c1-13-16(14(2)25(3)24-13)9-11-20(26)22-12-15-8-10-18(27-15)21-23-17-6-4-5-7-19(17)28-21/h4-8,10H,9,11-12H2,1-3H3,(H,22,26)
InChIKeyHCCJWVMGDOWPKN-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.16
Rot. Bonds6

About N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 24586287) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID24586287
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C21H22N4O2S/c1-13-16(14(2)25(3)24-13)9-11-20(26)22-12-15-8-10-18(27-15)21-23-17-6-4-5-7-19(17)28-21/h4-8,10H,9,11-12H2,1-3H3,(H,22,26)
InChIKeyHCCJWVMGDOWPKN-UHFFFAOYSA-N
XLogP4.16
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952275
4-amino-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]pentanamide
CID 120559538
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide
CID 55489736
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 46464153
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 52545504
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 52545467
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46455684
3-[(4-acetylphenyl)sulfonylamino]-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]propanamide
CID 55489306
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3-fluorophenyl)acetamide
CID 24586235
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 55485370
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 55489731

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 24586287) is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)NCc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is HCCJWVMGDOWPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13-16(14(2)25(3)24-13)9-11-20(26)22-12-15-8-10-18(27-15)21-23-17-6-4-5-7-19(17)28-21/h4-8,10H,9,11-12H2,1-3H3,(H,22,26).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 394.50 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 24586287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).