N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide

C21H18N4O4S2 — CID 30695111

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCc1nc(NC(=O)CCc2nc(-c3cccs3)no2)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N4O4S2/c1-12-17(10-13-4-5-14-15(9-13)28-11-27-14)31-21(22-12)23-18(26)6-7-19-24-20(25-29-19)16-3-2-8-30-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23,26)
InChIKeySCGKLVRVYSNDNJ-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.45
Rot. Bonds7

About N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide

N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 30695111) has the molecular formula C21H18N4O4S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID30695111
Molecular FormulaC21H18N4O4S2
Molecular Weight454.53 g/mol
Exact Mass454.08
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCc1nc(NC(=O)CCc2nc(-c3cccs3)no2)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N4O4S2/c1-12-17(10-13-4-5-14-15(9-13)28-11-27-14)31-21(22-12)23-18(26)6-7-19-24-20(25-29-19)16-3-2-8-30-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23,26)
InChIKeySCGKLVRVYSNDNJ-UHFFFAOYSA-N
XLogP4.45
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38885147
(E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 29388110
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134012645
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 30732849
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 90563905
N-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 30695153
(1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide
CID 29427798
N-(2-fluoro-5-methylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 36666041
N-(3-methoxyphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 15990412
N-(3-methylsulfanylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17482609
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110323255
2-methyl-N-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanamide
CID 36557890

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 30695111) is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide is Cc1nc(NC(=O)CCc2nc(-c3cccs3)no2)sc1Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is SCGKLVRVYSNDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S2/c1-12-17(10-13-4-5-14-15(9-13)28-11-27-14)31-21(22-12)23-18(26)6-7-19-24-20(25-29-19)16-3-2-8-30-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23,26).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 454.53 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 30695111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).