2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid

C20H19ClN4O4S — CID 135238910

IUPAC2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid
SMILESCOc1ccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2)c2nnc(CC(=O)O)s2)cc1
InChIInChI=1S/C20H19ClN4O4S/c1-29-15-8-2-12(3-9-15)10-16(19-25-24-17(30-19)11-18(26)27)23-20(28)22-14-6-4-13(21)5-7-14/h2-9,16H,10-11H2,1H3,(H,26,27)(H2,22,23,28)/t16-/m0/s1
InChIKeyLQPFUOHMSWENOD-INIZCTEOSA-N
MW446.92 g/mol
LogP3.93
Rot. Bonds8

About 2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid

2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid (PubChem CID 135238910) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is 2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid
PubChem CID135238910
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC Name2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid
SMILESCOc1ccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2)c2nnc(CC(=O)O)s2)cc1
InChIInChI=1S/C20H19ClN4O4S/c1-29-15-8-2-12(3-9-15)10-16(19-25-24-17(30-19)11-18(26)27)23-20(28)22-14-6-4-13(21)5-7-14/h2-9,16H,10-11H2,1H3,(H,26,27)(H2,22,23,28)/t16-/m0/s1
InChIKeyLQPFUOHMSWENOD-INIZCTEOSA-N
XLogP3.93
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 2895875
1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea
CID 135255180
2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 3133546
3-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 16772233
1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea
CID 137474747
1-(6-chloro-3-pyridinyl)-3-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]urea
CID 135238768
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 118256663
1-(3,4-dichlorophenyl)-3-[2-(4-methoxyphenyl)-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 137282988
1-(4-methoxyphenyl)-3-(1-phenylpropyl)urea
CID 6469359
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
2-[(4-chlorophenyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897590
1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid
CID 21435191

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid (CID 135238910) is 2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid is COc1ccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2)c2nnc(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid?
The InChIKey is LQPFUOHMSWENOD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c1-29-15-8-2-12(3-9-15)10-16(19-25-24-17(30-19)11-18(26)27)23-20(28)22-14-6-4-13(21)5-7-14/h2-9,16H,10-11H2,1H3,(H,26,27)(H2,22,23,28)/t16-/m0/s1.
What are the key properties of 2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid?
2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid has a molecular weight of 446.92 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid is sourced from PubChem (CID 135238910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).