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

C18H22ClN5O3S — CID 3698651

IUPAC4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)CN(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C18H22ClN5O3S/c1-18(2,3)22-12(25)9-24(8-10-6-4-5-7-11(10)19)17(27)15-13(20)14(16(21)26)23-28-15/h4-7H,8-9,20H2,1-3H3,(H2,21,26)(H,22,25)
InChIKeySTTRONSAIHBDNY-UHFFFAOYSA-N
MW423.93 g/mol
LogP2.03
Rot. Bonds6

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

4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3698651) has the molecular formula C18H22ClN5O3S and a molecular weight of 423.93 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3698651
Molecular FormulaC18H22ClN5O3S
Molecular Weight423.93 g/mol
Exact Mass423.11
IUPAC Name4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)CN(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C18H22ClN5O3S/c1-18(2,3)22-12(25)9-24(8-10-6-4-5-7-11(10)19)17(27)15-13(20)14(16(21)26)23-28-15/h4-7H,8-9,20H2,1-3H3,(H2,21,26)(H,22,25)
InChIKeySTTRONSAIHBDNY-UHFFFAOYSA-N
XLogP2.03
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-benzyl-5-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3174387
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-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3173492
4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173490
N-tert-butyl-2-[(2-chlorophenyl)methyl-methylamino]acetamide
CID 8756656
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-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40581161
4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40615292
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-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25309962

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 3698651) is 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is CC(C)(C)NC(=O)CN(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N.
What is the InChIKey of 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is STTRONSAIHBDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3S/c1-18(2,3)22-12(25)9-24(8-10-6-4-5-7-11(10)19)17(27)15-13(20)14(16(21)26)23-28-15/h4-7H,8-9,20H2,1-3H3,(H2,21,26)(H,22,25).
What are the key properties of 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 423.93 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3698651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).