1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea

C24H32N4O2S — CID 146366377

About 1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea

1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea (PubChem CID 146366377) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea
• PubChem CID: 146366377
• Molecular Formula: C24H32N4O2S
• Molecular Weight: 440.61 g/mol
• Exact Mass: 440.22
• IUPAC Name: 1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea
• SMILES: CC1(C)C=C(c2ccc(-c3nc(NC(=O)N[C@H]4CCCNC4)cs3)cc2)CC(C)(C)O1
• InChI: InChI=1S/C24H32N4O2S/c1-23(2)12-18(13-24(3,4)30-23)16-7-9-17(10-8-16)21-27-20(15-31-21)28-22(29)26-19-6-5-11-25-14-19/h7-10,12,15,19,25H,5-6,11,13-14H2,1-4H3,(H2,26,28,29)/t19-/m0/s1
• InChIKey: ZTEZKEFQOQDOQP-IBGZPJMESA-N
• XLogP: 5.04
• TPSA: 75.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea?

The IUPAC name of 1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea (CID 146366377) is 1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea.

What is the SMILES notation for 1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea?

The canonical SMILES for 1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea is CC1(C)C=C(c2ccc(-c3nc(NC(=O)N[C@H]4CCCNC4)cs3)cc2)CC(C)(C)O1.

What is the InChIKey of 1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea?

The InChIKey is ZTEZKEFQOQDOQP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-23(2)12-18(13-24(3,4)30-23)16-7-9-17(10-8-16)21-27-20(15-31-21)28-22(29)26-19-6-5-11-25-14-19/h7-10,12,15,19,25H,5-6,11,13-14H2,1-4H3,(H2,26,28,29)/t19-/m0/s1.

What are the key properties of 1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea?

1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea has a molecular weight of 440.61 g/mol, XLogP of 5.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea is sourced from PubChem (CID 146366377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).