4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide

C24H36N6O3S — CID 40621045

IUPAC4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCN(CC)CCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](CC(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C24H36N6O3S/c1-5-29(6-2)12-13-30(24(33)21-19(25)20(22(26)31)28-34-21)18(14-16(3)4)23(32)27-15-17-10-8-7-9-11-17/h7-11,16,18H,5-6,12-15,25H2,1-4H3,(H2,26,31)(H,27,32)/t18-/m0/s1
InChIKeyLKYZNQYHIKKWJM-SFHVURJKSA-N
MW488.66 g/mol
LogP2.34
Rot. Bonds13

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

4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40621045) has the molecular formula C24H36N6O3S and a molecular weight of 488.66 g/mol. Its IUPAC name is 4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID40621045
Molecular FormulaC24H36N6O3S
Molecular Weight488.66 g/mol
Exact Mass488.26
IUPAC Name4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCN(CC)CCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](CC(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C24H36N6O3S/c1-5-29(6-2)12-13-30(24(33)21-19(25)20(22(26)31)28-34-21)18(14-16(3)4)23(32)27-15-17-10-8-7-9-11-17/h7-11,16,18H,5-6,12-15,25H2,1-4H3,(H2,26,31)(H,27,32)/t18-/m0/s1
InChIKeyLKYZNQYHIKKWJM-SFHVURJKSA-N
XLogP2.34
TPSA134.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177311
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-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25307590
4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177302
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-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177700
4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185568
4-amino-5-N-benzyl-5-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3174387
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308227
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide is CCN(CC)CCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](CC(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of 4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is LKYZNQYHIKKWJM-SFHVURJKSA-N. The full InChI is InChI=1S/C24H36N6O3S/c1-5-29(6-2)12-13-30(24(33)21-19(25)20(22(26)31)28-34-21)18(14-16(3)4)23(32)27-15-17-10-8-7-9-11-17/h7-11,16,18H,5-6,12-15,25H2,1-4H3,(H2,26,31)(H,27,32)/t18-/m0/s1.
What are the key properties of 4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 488.66 g/mol, XLogP of 2.34, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40621045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).