1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C27H23N3O4S — CID 71266635

IUPAC1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1snnc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H23N3O4S/c1-17(18-5-3-2-4-6-18)34-26(33)28-24-23(29-30-35-24)21-9-7-19(8-10-21)20-11-13-22(14-12-20)27(15-16-27)25(31)32/h2-14,17H,15-16H2,1H3,(H,28,33)(H,31,32)
InChIKeyIEZULHIOPPYJAB-UHFFFAOYSA-N
MW485.57 g/mol
LogP6.30
Rot. Bonds7

About 1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71266635) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71266635
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC Name1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1snnc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H23N3O4S/c1-17(18-5-3-2-4-6-18)34-26(33)28-24-23(29-30-35-24)21-9-7-19(8-10-21)20-11-13-22(14-12-20)27(15-16-27)25(31)32/h2-14,17H,15-16H2,1H3,(H,28,33)(H,31,32)
InChIKeyIEZULHIOPPYJAB-UHFFFAOYSA-N
XLogP6.30
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 89449096
1-[4-[4-[5-[[(1R)-1-phenylpropoxy]carbonylamino]thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533999
1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266217
1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266733
1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266846
1-[4-[4-[5-(1-phenylethoxycarbonylamino)tetrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265955
1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70856566
1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057625
1-[4-[4-[5-(1-phenylethoxycarbonylamino)furo[2,3-c]pyridazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266874
1-[4-[4-[3-ethyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66660644
methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71266264

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71266635) is 1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1snnc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1.
What is the InChIKey of 1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is IEZULHIOPPYJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-17(18-5-3-2-4-6-18)34-26(33)28-24-23(29-30-35-24)21-9-7-19(8-10-21)20-11-13-22(14-12-20)27(15-16-27)25(31)32/h2-14,17H,15-16H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 485.57 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).