3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid

C21H26ClN5O3S — CID 91437475

IUPAC3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid
SMILES[H]/N=C1\CCN(CCC(=O)O)CC1C(C)=Nc1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C21H26ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-25-26-21(31-20)24-13(3)15-11-27(8-6-17(15)23)9-7-19(28)29/h4-5,10,12,15,23H,6-9,11H2,1-3H3,(H,28,29)/b23-17+,24-13?
InChIKeyFPALKCMZKNBASP-OHZJBDMPSA-N
MW463.99 g/mol
LogP4.55
Rot. Bonds8

About 3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid

3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid (PubChem CID 91437475) has the molecular formula C21H26ClN5O3S and a molecular weight of 463.99 g/mol. Its IUPAC name is 3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid
PubChem CID91437475
Molecular FormulaC21H26ClN5O3S
Molecular Weight463.99 g/mol
Exact Mass463.14
IUPAC Name3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid
SMILES[H]/N=C1\CCN(CCC(=O)O)CC1C(C)=Nc1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C21H26ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-25-26-21(31-20)24-13(3)15-11-27(8-6-17(15)23)9-7-19(28)29/h4-5,10,12,15,23H,6-9,11H2,1-3H3,(H,28,29)/b23-17+,24-13?
InChIKeyFPALKCMZKNBASP-OHZJBDMPSA-N
XLogP4.55
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid (CID 91437475) is 3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid is [H]/N=C1\CCN(CCC(=O)O)CC1C(C)=Nc1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.
What is the InChIKey of 3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid?
The InChIKey is FPALKCMZKNBASP-OHZJBDMPSA-N. The full InChI is InChI=1S/C21H26ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-25-26-21(31-20)24-13(3)15-11-27(8-6-17(15)23)9-7-19(28)29/h4-5,10,12,15,23H,6-9,11H2,1-3H3,(H,28,29)/b23-17+,24-13?.
What are the key properties of 3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid?
3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid has a molecular weight of 463.99 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-4-iminopiperidin-1-yl]propanoic acid is sourced from PubChem (CID 91437475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).