2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate

C28H40ClN5O3S — CID 146393682

About 2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate

2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 146393682) has the molecular formula C28H40ClN5O3S and a molecular weight of 562.18 g/mol. Its IUPAC name is 2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

• Compound Name: 2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
• PubChem CID: 146393682
• Molecular Formula: C28H40ClN5O3S
• Molecular Weight: 562.18 g/mol
• Exact Mass: 561.25
• IUPAC Name: 2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
• SMILES: CCCCC(C)(C)OC(=O)NC12CCC(c3nnc(-c4cnc(Cl)cc4NC4CCOCC4)s3)(CC1)CC2
• InChI: InChI=1S/C28H40ClN5O3S/c1-4-5-8-26(2,3)37-25(35)32-28-12-9-27(10-13-28,11-14-28)24-34-33-23(38-24)20-18-30-22(29)17-21(20)31-19-6-15-36-16-7-19/h17-19H,4-16H2,1-3H3,(H,30,31)(H,32,35)
• InChIKey: RNSKNPBWURLFSJ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.18
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?

The IUPAC name of 2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 146393682) is 2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate.

What is the SMILES notation for 2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?

The canonical SMILES for 2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate is CCCCC(C)(C)OC(=O)NC12CCC(c3nnc(-c4cnc(Cl)cc4NC4CCOCC4)s3)(CC1)CC2.

What is the InChIKey of 2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?

The InChIKey is RNSKNPBWURLFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN5O3S/c1-4-5-8-26(2,3)37-25(35)32-28-12-9-27(10-13-28,11-14-28)24-34-33-23(38-24)20-18-30-22(29)17-21(20)31-19-6-15-36-16-7-19/h17-19H,4-16H2,1-3H3,(H,30,31)(H,32,35).

What are the key properties of 2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?

2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 562.18 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 146393682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).