2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-thiazole-5-carboxamide

C29H28N4O3S — CID 91754758

About 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-thiazole-5-carboxamide

2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 91754758) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 91754758
• Molecular Formula: C29H28N4O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.19
• IUPAC Name: 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(NCc1ccnc(N2CCCC2)c1)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
• InChI: InChI=1S/C29H28N4O3S/c34-28(31-18-20-12-13-30-27(16-20)33-14-4-5-15-33)26-19-32-29(37-26)35-23-9-11-25-22(17-23)8-10-24(36-25)21-6-2-1-3-7-21/h1-3,6-7,9,11-13,16-17,19,24H,4-5,8,10,14-15,18H2,(H,31,34)
• InChIKey: KVKDGPWMYMGPDD-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	5.93
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-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-thiazole-5-carboxamide (CID 91754758) is 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-thiazole-5-carboxamide is O=C(NCc1ccnc(N2CCCC2)c1)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1.

What is the InChIKey of 2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is KVKDGPWMYMGPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S/c34-28(31-18-20-12-13-30-27(16-20)33-14-4-5-15-33)26-19-32-29(37-26)35-23-9-11-25-22(17-23)8-10-24(36-25)21-6-2-1-3-7-21/h1-3,6-7,9,11-13,16-17,19,24H,4-5,8,10,14-15,18H2,(H,31,34).

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

2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 512.64 g/mol, XLogP of 5.93, 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-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91754758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).