tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate

C26H30FN5O6S2 — CID 137422189

IUPACtert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
SMILES[H]/N=C(\N)CCC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)c2scnc2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C26H30FN5O6S2/c1-26(2,3)38-25(34)23-24(39-15-30-23)32(14-16-5-7-17(37-4)8-6-16)40(35,36)18-9-10-20(19(27)13-18)31-22(33)12-11-21(28)29/h5-10,13,15H,11-12,14H2,1-4H3,(H3,28,29)(H,31,33)
InChIKeyQDPCFPAKQAVETJ-UHFFFAOYSA-N
MW591.69 g/mol
LogP4.30
Rot. Bonds11

About tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate

tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 137422189) has the molecular formula C26H30FN5O6S2 and a molecular weight of 591.69 g/mol. Its IUPAC name is tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID137422189
Molecular FormulaC26H30FN5O6S2
Molecular Weight591.69 g/mol
Exact Mass591.16
IUPAC Nametert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
SMILES[H]/N=C(\N)CCC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)c2scnc2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C26H30FN5O6S2/c1-26(2,3)38-25(34)23-24(39-15-30-23)32(14-16-5-7-17(37-4)8-6-16)40(35,36)18-9-10-20(19(27)13-18)31-22(33)12-11-21(28)29/h5-10,13,15H,11-12,14H2,1-4H3,(H3,28,29)(H,31,33)
InChIKeyQDPCFPAKQAVETJ-UHFFFAOYSA-N
XLogP4.30
TPSA164.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.69
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate (CID 137422189) is tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate is [H]/N=C(\N)CCC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)c2scnc2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is QDPCFPAKQAVETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O6S2/c1-26(2,3)38-25(34)23-24(39-15-30-23)32(14-16-5-7-17(37-4)8-6-16)40(35,36)18-9-10-20(19(27)13-18)31-22(33)12-11-21(28)29/h5-10,13,15H,11-12,14H2,1-4H3,(H3,28,29)(H,31,33).
What are the key properties of tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?
tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 591.69 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 137422189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).