4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C24H29N5O4S — CID 40616799

IUPAC4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C24H29N5O4S/c1-5-24(3,4)27-22(31)19(16-12-11-14(2)33-16)29(13-15-9-7-6-8-10-15)23(32)20-17(25)18(21(26)30)28-34-20/h6-12,19H,5,13,25H2,1-4H3,(H2,26,30)(H,27,31)/t19-/m0/s1
InChIKeyANJJYPQQAKMYRT-IBGZPJMESA-N
MW483.59 g/mol
LogP3.41
Rot. Bonds9

About 4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40616799) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID40616799
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C24H29N5O4S/c1-5-24(3,4)27-22(31)19(16-12-11-14(2)33-16)29(13-15-9-7-6-8-10-15)23(32)20-17(25)18(21(26)30)28-34-20/h6-12,19H,5,13,25H2,1-4H3,(H2,26,30)(H,27,31)/t19-/m0/s1
InChIKeyANJJYPQQAKMYRT-IBGZPJMESA-N
XLogP3.41
TPSA144.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3174424
4-amino-5-N-[2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3189007
4-amino-5-N-[(3-methoxyphenyl)methyl]-5-N-[2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3189010
4-amino-5-N-[(2-methoxyphenyl)methyl]-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40616801
4-amino-5-N-benzyl-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25304075
4-amino-5-N-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188857
4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188803
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40629391
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40581161
4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3178885
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40581132
4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40581636

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 40616799) is 4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N.
What is the InChIKey of 4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is ANJJYPQQAKMYRT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-5-24(3,4)27-22(31)19(16-12-11-14(2)33-16)29(13-15-9-7-6-8-10-15)23(32)20-17(25)18(21(26)30)28-34-20/h6-12,19H,5,13,25H2,1-4H3,(H2,26,30)(H,27,31)/t19-/m0/s1.
What are the key properties of 4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 483.59 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40616799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).