2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide

C25H21N3O2S — CID 164874924

About 2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide

2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 164874924) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 164874924
• Molecular Formula: C25H21N3O2S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.14
• IUPAC Name: 2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
• SMILES: O=C(N[C@H]1CCOc2ccccc21)c1ccc2nc(-c3ccc(C4CC4)nc3)sc2c1
• InChI: InChI=1S/C25H21N3O2S/c29-24(27-20-11-12-30-22-4-2-1-3-18(20)22)16-7-10-21-23(13-16)31-25(28-21)17-8-9-19(26-14-17)15-5-6-15/h1-4,7-10,13-15,20H,5-6,11-12H2,(H,27,29)/t20-/m0/s1
• InChIKey: YDTJAPJQXUBFEJ-FQEVSTJZSA-N
• XLogP: 5.49
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide (CID 164874924) is 2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide is O=C(N[C@H]1CCOc2ccccc21)c1ccc2nc(-c3ccc(C4CC4)nc3)sc2c1.

What is the InChIKey of 2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?

The InChIKey is YDTJAPJQXUBFEJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21N3O2S/c29-24(27-20-11-12-30-22-4-2-1-3-18(20)22)16-7-10-21-23(13-16)31-25(28-21)17-8-9-19(26-14-17)15-5-6-15/h1-4,7-10,13-15,20H,5-6,11-12H2,(H,27,29)/t20-/m0/s1.

What are the key properties of 2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?

2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 164874924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).