4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

C27H30FN5O3S — CID 1156809

IUPAC4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C27H30FN5O3S/c28-20-13-11-19(12-14-20)16-33(17-22(34)30-15-18-7-3-1-4-8-18)27(36)25-23(29)24(32-37-25)26(35)31-21-9-5-2-6-10-21/h1,3-4,7-8,11-14,21H,2,5-6,9-10,15-17,29H2,(H,30,34)(H,31,35)
InChIKeyCQKJHQKGHIUZED-UHFFFAOYSA-N
MW523.63 g/mol
LogP3.89
Rot. Bonds9

About 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 1156809) has the molecular formula C27H30FN5O3S and a molecular weight of 523.63 g/mol. Its IUPAC name is 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID1156809
Molecular FormulaC27H30FN5O3S
Molecular Weight523.63 g/mol
Exact Mass523.21
IUPAC Name4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C27H30FN5O3S/c28-20-13-11-19(12-14-20)16-33(17-22(34)30-15-18-7-3-1-4-8-18)27(36)25-23(29)24(32-37-25)26(35)31-21-9-5-2-6-10-21/h1,3-4,7-8,11-14,21H,2,5-6,9-10,15-17,29H2,(H,30,34)(H,31,35)
InChIKeyCQKJHQKGHIUZED-UHFFFAOYSA-N
XLogP3.89
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-5-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3182092
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-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 23959250
4-amino-3-N-cyclohexyl-5-N-[2-[(4-fluorophenyl)methylamino]-1-(furan-2-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3190439
4-amino-3-N-cyclopentyl-5-N-(4-fluorophenyl)-5-N-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3190431
4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide
CID 98097320
4-amino-5-N-benzyl-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40586421
4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3182361
4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 1156822
4-amino-3-N-cyclohexyl-5-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98092207
4-amino-5-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98092254
4-amino-3-N-cyclohexyl-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98099386

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 1156809) is 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is CQKJHQKGHIUZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3S/c28-20-13-11-19(12-14-20)16-33(17-22(34)30-15-18-7-3-1-4-8-18)27(36)25-23(29)24(32-37-25)26(35)31-21-9-5-2-6-10-21/h1,3-4,7-8,11-14,21H,2,5-6,9-10,15-17,29H2,(H,30,34)(H,31,35).
What are the key properties of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 523.63 g/mol, XLogP of 3.89, 9 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-(benzylamino)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 1156809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).