2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(1S)-1-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide

C27H27N3O3S2 — CID 91754780

About 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(1S)-1-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide

2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(1S)-1-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 91754780) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(1S)-1-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(1S)-1-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 91754780
• Molecular Formula: C27H27N3O3S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.15
• IUPAC Name: 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(1S)-1-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(C)c1csc([C@H](C)NC(=O)c2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1
• InChI: InChI=1S/C27H27N3O3S2/c1-16(2)21-15-34-26(30-21)17(3)29-25(31)24-14-28-27(35-24)32-20-10-12-23-19(13-20)9-11-22(33-23)18-7-5-4-6-8-18/h4-8,10,12-17,22H,9,11H2,1-3H3,(H,29,31)/t17-,22?/m0/s1
• InChIKey: DZXZLYMDJYKIEP-LBOXEOMUSA-N
• XLogP: 7.07
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(1S)-1-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(1S)-1-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide (CID 91754780) is 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(1S)-1-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(1S)-1-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(1S)-1-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide is CC(C)c1csc([C@H](C)NC(=O)c2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1.

What is the InChIKey of 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(1S)-1-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is DZXZLYMDJYKIEP-LBOXEOMUSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-16(2)21-15-34-26(30-21)17(3)29-25(31)24-14-28-27(35-24)32-20-10-12-23-19(13-20)9-11-22(33-23)18-7-5-4-6-8-18/h4-8,10,12-17,22H,9,11H2,1-3H3,(H,29,31)/t17-,22?/m0/s1.

What are the key properties of 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(1S)-1-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide?

2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(1S)-1-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 505.67 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(1S)-1-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91754780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).