4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine

C22H25N3O3S — CID 4876834

IUPAC4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(NCC3CCCO3)n2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O3S/c1-14-8-18(19-12-29-22(24-19)23-10-17-4-3-7-26-17)15(2)25(14)11-16-5-6-20-21(9-16)28-13-27-20/h5-6,8-9,12,17H,3-4,7,10-11,13H2,1-2H3,(H,23,24)
InChIKeyPPDSBGBXHZRHRH-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.60
Rot. Bonds6

About 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine

4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine (PubChem CID 4876834) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine
PubChem CID4876834
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(NCC3CCCO3)n2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O3S/c1-14-8-18(19-12-29-22(24-19)23-10-17-4-3-7-26-17)15(2)25(14)11-16-5-6-20-21(9-16)28-13-27-20/h5-6,8-9,12,17H,3-4,7,10-11,13H2,1-2H3,(H,23,24)
InChIKeyPPDSBGBXHZRHRH-UHFFFAOYSA-N
XLogP4.60
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 25362659
4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole
CID 9268073
N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
CID 2511300
4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 9292151
4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3953146
4-[2,5-dimethyl-3-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2110290
4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine
CID 29273850
N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 112790449
N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]furan-3-carboxamide
CID 17406019
4-(3-methyl-1-benzofuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine
CID 41143854
6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2999460
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136430

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine (CID 4876834) is 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine is Cc1cc(-c2csc(NCC3CCCO3)n2)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine?
The InChIKey is PPDSBGBXHZRHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14-8-18(19-12-29-22(24-19)23-10-17-4-3-7-26-17)15(2)25(14)11-16-5-6-20-21(9-16)28-13-27-20/h5-6,8-9,12,17H,3-4,7,10-11,13H2,1-2H3,(H,23,24).
What are the key properties of 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine?
4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine has a molecular weight of 411.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 4876834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).