4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C18H21N5O5S — CID 3173492

IUPAC4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N5O5S/c1-18(2,3)21-12(24)7-23(9-4-5-10-11(6-9)28-8-27-10)17(26)15-13(19)14(16(20)25)22-29-15/h4-6H,7-8,19H2,1-3H3,(H2,20,25)(H,21,24)
InChIKeyRAXPETPVPKQQKE-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.11
Rot. Bonds5

About 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3173492) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3173492
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N5O5S/c1-18(2,3)21-12(24)7-23(9-4-5-10-11(6-9)28-8-27-10)17(26)15-13(19)14(16(20)25)22-29-15/h4-6H,7-8,19H2,1-3H3,(H2,20,25)(H,21,24)
InChIKeyRAXPETPVPKQQKE-UHFFFAOYSA-N
XLogP1.11
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 23969498
4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173490
4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3698651
2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butylacetamide
CID 113178447
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3189068
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188946
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3174249
4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177295
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98090143
4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40586593
4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3752101
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177687

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3173492) is 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is CC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is RAXPETPVPKQQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-18(2,3)21-12(24)7-23(9-4-5-10-11(6-9)28-8-27-10)17(26)15-13(19)14(16(20)25)22-29-15/h4-6H,7-8,19H2,1-3H3,(H2,20,25)(H,21,24).
What are the key properties of 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 419.46 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3173492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).