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

C23H30ClN5O3S — CID 3182041

IUPAC4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-chlorophenyl)-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)CN(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN5O3S/c1-23(2,3)27-17(30)13-29(16-11-9-14(24)10-12-16)22(32)20-18(25)19(28-33-20)21(31)26-15-7-5-4-6-8-15/h9-12,15H,4-8,13,25H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyKVZGVLPGVVCVSY-UHFFFAOYSA-N
MW492.05 g/mol
LogP4.00
Rot. Bonds6

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

4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-chlorophenyl)-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3182041) has the molecular formula C23H30ClN5O3S and a molecular weight of 492.05 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-chlorophenyl)-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-chlorophenyl)-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide
PubChem CID3182041
Molecular FormulaC23H30ClN5O3S
Molecular Weight492.05 g/mol
Exact Mass491.18
IUPAC Name4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-chlorophenyl)-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)CN(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN5O3S/c1-23(2,3)27-17(30)13-29(16-11-9-14(24)10-12-16)22(32)20-18(25)19(28-33-20)21(31)26-15-7-5-4-6-8-15/h9-12,15H,4-8,13,25H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyKVZGVLPGVVCVSY-UHFFFAOYSA-N
XLogP4.00
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.05
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-(4-chlorophenyl)-3-N-cyclohexyl-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 1156238
4-amino-5-N-(4-chlorophenyl)-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide
CID 98091994
4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3172438
4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3182075
4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173490
4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40631870
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-3-N-cyclohexyl-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 1156229
4-amino-5-N-[2-(cyclopentylamino)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3831172
4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 98091985
4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3182135
4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188747

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-chlorophenyl)-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-chlorophenyl)-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide (CID 3182041) is 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-chlorophenyl)-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-chlorophenyl)-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-chlorophenyl)-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide is CC(C)(C)NC(=O)CN(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-chlorophenyl)-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is KVZGVLPGVVCVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O3S/c1-23(2,3)27-17(30)13-29(16-11-9-14(24)10-12-16)22(32)20-18(25)19(28-33-20)21(31)26-15-7-5-4-6-8-15/h9-12,15H,4-8,13,25H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-chlorophenyl)-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-chlorophenyl)-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 492.05 g/mol, XLogP of 4.00, 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-(4-chlorophenyl)-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3182041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).