4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide

C29H36N4O5S — CID 98099556

IUPAC4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide
SMILESCOCCN(C(=O)c1snc(-c2ccc(OC)cc2)c1N)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1
InChIInChI=1S/C29H36N4O5S/c1-36-18-17-33(29(35)27-24(30)25(32-39-27)19-9-13-22(37-2)14-10-19)26(20-11-15-23(38-3)16-12-20)28(34)31-21-7-5-4-6-8-21/h9-16,21,26H,4-8,17-18,30H2,1-3H3,(H,31,34)/t26-/m1/s1
InChIKeyUTTTYFFNPKUDEZ-AREMUKBSSA-N
MW552.70 g/mol
LogP4.69
Rot. Bonds11

About 4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide

4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide (PubChem CID 98099556) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is 4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide
PubChem CID98099556
Molecular FormulaC29H36N4O5S
Molecular Weight552.70 g/mol
Exact Mass552.24
IUPAC Name4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide
SMILESCOCCN(C(=O)c1snc(-c2ccc(OC)cc2)c1N)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1
InChIInChI=1S/C29H36N4O5S/c1-36-18-17-33(29(35)27-24(30)25(32-39-27)19-9-13-22(37-2)14-10-19)26(20-11-15-23(38-3)16-12-20)28(34)31-21-7-5-4-6-8-21/h9-16,21,26H,4-8,17-18,30H2,1-3H3,(H,31,34)/t26-/m1/s1
InChIKeyUTTTYFFNPKUDEZ-AREMUKBSSA-N
XLogP4.69
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2-thiazole-5-carboxamide
CID 98099610
4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide
CID 98099531
4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185778
4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185781
4-amino-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide
CID 3192704
4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide
CID 98099663
4-amino-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide
CID 3192703
4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide
CID 98099649
4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3180151
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40664729
4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-naphthalen-1-yl-1,2-thiazole-3,5-dicarboxamide
CID 3859201
4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185632

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide (CID 98099556) is 4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide is COCCN(C(=O)c1snc(-c2ccc(OC)cc2)c1N)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1.
What is the InChIKey of 4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide?
The InChIKey is UTTTYFFNPKUDEZ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-36-18-17-33(29(35)27-24(30)25(32-39-27)19-9-13-22(37-2)14-10-19)26(20-11-15-23(38-3)16-12-20)28(34)31-21-7-5-4-6-8-21/h9-16,21,26H,4-8,17-18,30H2,1-3H3,(H,31,34)/t26-/m1/s1.
What are the key properties of 4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide?
4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide has a molecular weight of 552.70 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 98099556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).