2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid

C21H24N6O3S — CID 163755690

About 2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid

2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid (PubChem CID 163755690) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
• PubChem CID: 163755690
• Molecular Formula: C21H24N6O3S
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.16
• IUPAC Name: 2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
• SMILES: CC(=Nc1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1)C1=C(N)CCN(CC(=O)O)C1
• InChI: InChI=1S/C21H24N6O3S/c1-12(2)30-18-5-4-14(8-15(18)9-22)20-25-26-21(31-20)24-13(3)16-10-27(11-19(28)29)7-6-17(16)23/h4-5,8,12H,6-7,10-11,23H2,1-3H3,(H,28,29)
• InChIKey: SVUJSNKEDSCWGM-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 137.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?

The IUPAC name of 2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid (CID 163755690) is 2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?

The canonical SMILES for 2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid is CC(=Nc1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1)C1=C(N)CCN(CC(=O)O)C1.

What is the InChIKey of 2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?

The InChIKey is SVUJSNKEDSCWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-12(2)30-18-5-4-14(8-15(18)9-22)20-25-26-21(31-20)24-13(3)16-10-27(11-19(28)29)7-6-17(16)23/h4-5,8,12H,6-7,10-11,23H2,1-3H3,(H,28,29).

What are the key properties of 2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?

2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid has a molecular weight of 440.53 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid is sourced from PubChem (CID 163755690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).