ethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate

C23H28FN5O5S — CID 3174461

IUPACethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C23H28FN5O5S/c1-2-34-16(30)12-29(23(33)20-17(25)18(21(26)31)28-35-20)19(13-8-10-14(24)11-9-13)22(32)27-15-6-4-3-5-7-15/h8-11,15,19H,2-7,12,25H2,1H3,(H2,26,31)(H,27,32)
InChIKeyGQIMSYNKVIBIQB-UHFFFAOYSA-N
MW505.57 g/mol
LogP2.16
Rot. Bonds9

About ethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate

ethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate (PubChem CID 3174461) has the molecular formula C23H28FN5O5S and a molecular weight of 505.57 g/mol. Its IUPAC name is ethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate
PubChem CID3174461
Molecular FormulaC23H28FN5O5S
Molecular Weight505.57 g/mol
Exact Mass505.18
IUPAC Nameethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C23H28FN5O5S/c1-2-34-16(30)12-29(23(33)20-17(25)18(21(26)31)28-35-20)19(13-8-10-14(24)11-9-13)22(32)27-15-6-4-3-5-7-15/h8-11,15,19H,2-7,12,25H2,1H3,(H2,26,31)(H,27,32)
InChIKeyGQIMSYNKVIBIQB-UHFFFAOYSA-N
XLogP2.16
TPSA157.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate?
The IUPAC name of ethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate (CID 3174461) is ethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate?
The canonical SMILES for ethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate is CCOC(=O)CN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate?
The InChIKey is GQIMSYNKVIBIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O5S/c1-2-34-16(30)12-29(23(33)20-17(25)18(21(26)31)28-35-20)19(13-8-10-14(24)11-9-13)22(32)27-15-6-4-3-5-7-15/h8-11,15,19H,2-7,12,25H2,1H3,(H2,26,31)(H,27,32).
What are the key properties of ethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate?
ethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate has a molecular weight of 505.57 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]acetate is sourced from PubChem (CID 3174461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).