tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H30ClN5O3S — CID 163617760

About tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 163617760) has the molecular formula C23H30ClN5O3S and a molecular weight of 492.05 g/mol. Its IUPAC name is tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 163617760
• Molecular Formula: C23H30ClN5O3S
• Molecular Weight: 492.05 g/mol
• Exact Mass: 491.18
• IUPAC Name: tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(=Nc1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1)C1=C(N)CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C23H30ClN5O3S/c1-13(2)31-19-8-7-15(11-17(19)24)20-27-28-21(33-20)26-14(3)16-12-29(10-9-18(16)25)22(30)32-23(4,5)6/h7-8,11,13H,9-10,12,25H2,1-6H3
• InChIKey: UYXOZCYIKMKKME-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 102.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.05
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 163617760) is tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(=Nc1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1)C1=C(N)CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is UYXOZCYIKMKKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O3S/c1-13(2)31-19-8-7-15(11-17(19)24)20-27-28-21(33-20)26-14(3)16-12-29(10-9-18(16)25)22(30)32-23(4,5)6/h7-8,11,13H,9-10,12,25H2,1-6H3.

What are the key properties of tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 492.05 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 163617760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).