2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[1-hydroxy-2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C30H36N10O4S2 — CID 135234153

About 2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[1-hydroxy-2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[1-hydroxy-2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 135234153) has the molecular formula C30H36N10O4S2 and a molecular weight of 664.82 g/mol. Its IUPAC name is 2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[1-hydroxy-2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[1-hydroxy-2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 135234153
• Molecular Formula: C30H36N10O4S2
• Molecular Weight: 664.82 g/mol
• Exact Mass: 664.24
• IUPAC Name: 2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[1-hydroxy-2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1cc(N2CC(O)C2)ccn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(O)Cc4cc(N5CC(O)C5)ccn4)s3)C2)s1
• InChI: InChI=1S/C30H36N10O4S2/c41-23-13-39(14-23)21-4-6-31-19(9-21)11-25(43)33-29-37-35-27(45-29)17-2-1-3-18(8-17)28-36-38-30(46-28)34-26(44)12-20-10-22(5-7-32-20)40-15-24(42)16-40/h4-7,9-10,17-18,23-25,41-43H,1-3,8,11-16H2,(H,33,37)(H,34,38,44)/t17-,18-,25?/m0/s1
• InChIKey: LOABHTCMJRGARY-DTECTHIISA-N
• XLogP: 2.14
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.82
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[1-hydroxy-2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[1-hydroxy-2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 135234153) is 2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[1-hydroxy-2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[1-hydroxy-2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[1-hydroxy-2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cc(N2CC(O)C2)ccn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(O)Cc4cc(N5CC(O)C5)ccn4)s3)C2)s1.

What is the InChIKey of 2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[1-hydroxy-2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is LOABHTCMJRGARY-DTECTHIISA-N. The full InChI is InChI=1S/C30H36N10O4S2/c41-23-13-39(14-23)21-4-6-31-19(9-21)11-25(43)33-29-37-35-27(45-29)17-2-1-3-18(8-17)28-36-38-30(46-28)34-26(44)12-20-10-22(5-7-32-20)40-15-24(42)16-40/h4-7,9-10,17-18,23-25,41-43H,1-3,8,11-16H2,(H,33,37)(H,34,38,44)/t17-,18-,25?/m0/s1.

What are the key properties of 2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[1-hydroxy-2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[1-hydroxy-2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 664.82 g/mol, XLogP of 2.14, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[1-hydroxy-2-[4-(3-hydroxyazetidin-1-yl)-2-pyridinyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 135234153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).