4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide

C26H29N5O5S — CID 3180753

IUPAC4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)CC(C(=O)NCc1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C26H29N5O5S/c1-15(2)10-18(25(33)29-12-16-6-4-3-5-7-16)31(13-17-8-9-19-20(11-17)36-14-35-19)26(34)23-21(27)22(24(28)32)30-37-23/h3-9,11,15,18H,10,12-14,27H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyLVKCKZJNQDODGI-UHFFFAOYSA-N
MW523.62 g/mol
LogP2.93
Rot. Bonds10

About 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3180753) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3180753
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Name4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)CC(C(=O)NCc1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C26H29N5O5S/c1-15(2)10-18(25(33)29-12-16-6-4-3-5-7-16)31(13-17-8-9-19-20(11-17)36-14-35-19)26(34)23-21(27)22(24(28)32)30-37-23/h3-9,11,15,18H,10,12-14,27H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyLVKCKZJNQDODGI-UHFFFAOYSA-N
XLogP2.93
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40621045
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-yl)-5-N-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98090144
4-amino-5-N-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40586830
4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3275445
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 98091156
4-amino-5-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3190390
4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 25307429
4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(4-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25450051
4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25307590
4-amino-5-N-benzyl-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179512

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide (CID 3180753) is 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide is CC(C)CC(C(=O)NCc1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N.
What is the InChIKey of 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is LVKCKZJNQDODGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-15(2)10-18(25(33)29-12-16-6-4-3-5-7-16)31(13-17-8-9-19-20(11-17)36-14-35-19)26(34)23-21(27)22(24(28)32)30-37-23/h3-9,11,15,18H,10,12-14,27H2,1-2H3,(H2,28,32)(H,29,33).
What are the key properties of 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 523.62 g/mol, XLogP of 2.93, 10 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-ylmethyl)-5-N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3180753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).