1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine

C25H35ClN6O2S — CID 172875289

About 1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine

1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine (PubChem CID 172875289) has the molecular formula C25H35ClN6O2S and a molecular weight of 519.12 g/mol. Its IUPAC name is 1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
• PubChem CID: 172875289
• Molecular Formula: C25H35ClN6O2S
• Molecular Weight: 519.12 g/mol
• Exact Mass: 518.22
• IUPAC Name: 1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
• SMILES: [C-]#[N+]C1(CNc2nc(-c3cc(NC4CCC(NC(C)COC)CC4)ncc3Cl)cs2)CCOCC1
• InChI: InChI=1S/C25H35ClN6O2S/c1-17(14-33-3)30-18-4-6-19(7-5-18)31-23-12-20(21(26)13-28-23)22-15-35-24(32-22)29-16-25(27-2)8-10-34-11-9-25/h12-13,15,17-19,30H,4-11,14,16H2,1,3H3,(H,28,31)(H,29,32)
• InChIKey: DXJBWDPSPSWODA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 84.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.12
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?

The IUPAC name of 1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine (CID 172875289) is 1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine.

What is the SMILES notation for 1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?

The canonical SMILES for 1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is [C-]#[N+]C1(CNc2nc(-c3cc(NC4CCC(NC(C)COC)CC4)ncc3Cl)cs2)CCOCC1.

What is the InChIKey of 1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?

The InChIKey is DXJBWDPSPSWODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN6O2S/c1-17(14-33-3)30-18-4-6-19(7-5-18)31-23-12-20(21(26)13-28-23)22-15-35-24(32-22)29-16-25(27-2)8-10-34-11-9-25/h12-13,15,17-19,30H,4-11,14,16H2,1,3H3,(H,28,31)(H,29,32).

What are the key properties of 1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?

1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine has a molecular weight of 519.12 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 172875289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).