3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid

C28H33FN6O4S — CID 69094525

IUPAC3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid
SMILES[H]/N=C(\N1CCOCC1)N(CCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C28H33FN6O4S/c29-22-4-6-23(7-5-22)31-27-34(10-1-11-35(28(36)37)26(30)33-14-18-39-19-15-33)25(20-40-27)21-2-8-24(9-3-21)32-12-16-38-17-13-32/h2-9,20,30H,1,10-19H2,(H,36,37)/b30-26+,31-27-
InChIKeyNQPGCRKGBINKJK-FDMCKTFZSA-N
MW568.68 g/mol
LogP4.06
Rot. Bonds7

About 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid

3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid (PubChem CID 69094525) has the molecular formula C28H33FN6O4S and a molecular weight of 568.68 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid
PubChem CID69094525
Molecular FormulaC28H33FN6O4S
Molecular Weight568.68 g/mol
Exact Mass568.23
IUPAC Name3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid
SMILES[H]/N=C(\N1CCOCC1)N(CCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C28H33FN6O4S/c29-22-4-6-23(7-5-22)31-27-34(10-1-11-35(28(36)37)26(30)33-14-18-39-19-15-33)25(20-40-27)21-2-8-24(9-3-21)32-12-16-38-17-13-32/h2-9,20,30H,1,10-19H2,(H,36,37)/b30-26+,31-27-
InChIKeyNQPGCRKGBINKJK-FDMCKTFZSA-N
XLogP4.06
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'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 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid (CID 69094525) is 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid is [H]/N=C(\N1CCOCC1)N(CCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid?
The InChIKey is NQPGCRKGBINKJK-FDMCKTFZSA-N. The full InChI is InChI=1S/C28H33FN6O4S/c29-22-4-6-23(7-5-22)31-27-34(10-1-11-35(28(36)37)26(30)33-14-18-39-19-15-33)25(20-40-27)21-2-8-24(9-3-21)32-12-16-38-17-13-32/h2-9,20,30H,1,10-19H2,(H,36,37)/b30-26+,31-27-.
What are the key properties of 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid?
3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid has a molecular weight of 568.68 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl-(morpholine-4-carboximidoyl)carbamic acid is sourced from PubChem (CID 69094525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).