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

C24H33N5O5S — CID 40586593

IUPAC4-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
SMILESCC(C)CCNC(=O)[C@H](CC(C)C)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C24H33N5O5S/c1-13(2)7-8-27-23(31)16(9-14(3)4)29(11-15-5-6-17-18(10-15)34-12-33-17)24(32)21-19(25)20(22(26)30)28-35-21/h5-6,10,13-14,16H,7-9,11-12,25H2,1-4H3,(H2,26,30)(H,27,31)/t16-/m0/s1
InChIKeyVBAQZWPZUAQLFX-INIZCTEOSA-N
MW503.63 g/mol
LogP2.77
Rot. Bonds11

About 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

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 (PubChem CID 40586593) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID40586593
Molecular FormulaC24H33N5O5S
Molecular Weight503.63 g/mol
Exact Mass503.22
IUPAC Name4-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
SMILESCC(C)CCNC(=O)[C@H](CC(C)C)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C24H33N5O5S/c1-13(2)7-8-27-23(31)16(9-14(3)4)29(11-15-5-6-17-18(10-15)34-12-33-17)24(32)21-19(25)20(22(26)30)28-35-21/h5-6,10,13-14,16H,7-9,11-12,25H2,1-4H3,(H2,26,30)(H,27,31)/t16-/m0/s1
InChIKeyVBAQZWPZUAQLFX-INIZCTEOSA-N
XLogP2.77
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 52.77
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-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3180753
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-[(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-benzyl-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40586421
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-benzyl-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179512
4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586627
4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586736
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[2-(3-methylbutylamino)-2-oxo-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3189188
4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179596

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCNC(=O)[C@H](CC(C)C)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-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is VBAQZWPZUAQLFX-INIZCTEOSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-13(2)7-8-27-23(31)16(9-14(3)4)29(11-15-5-6-17-18(10-15)34-12-33-17)24(32)21-19(25)20(22(26)30)28-35-21/h5-6,10,13-14,16H,7-9,11-12,25H2,1-4H3,(H2,26,30)(H,27,31)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 503.63 g/mol, XLogP of 2.77, 11 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-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40586593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).