N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide

C29H29N3O5S2 — CID 129203551

About N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide

N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide (PubChem CID 129203551) has the molecular formula C29H29N3O5S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide.

Molecular Properties

• Compound Name: N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide
• PubChem CID: 129203551
• Molecular Formula: C29H29N3O5S2
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.15
• IUPAC Name: N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide
• SMILES: CC(C)(C)S(=O)(=O)NC(=O)c1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1ccc(-c3cncs3)cn1)[C@@H]2O
• InChI: InChI=1S/C29H29N3O5S2/c1-29(2,3)39(35,36)32-28(34)23-7-5-4-6-22(23)18-9-11-24-25(13-18)37-16-20(27(24)33)12-21-10-8-19(14-31-21)26-15-30-17-38-26/h4-11,13-15,17,20,27,33H,12,16H2,1-3H3,(H,32,34)/t20-,27+/m1/s1
• InChIKey: VNCCZLNDIWPBBX-HRFSGMKKSA-N
• XLogP: 5.01
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide?

The IUPAC name of N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide (CID 129203551) is N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide.

What is the SMILES notation for N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide?

The canonical SMILES for N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide is CC(C)(C)S(=O)(=O)NC(=O)c1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1ccc(-c3cncs3)cn1)[C@@H]2O.

What is the InChIKey of N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide?

The InChIKey is VNCCZLNDIWPBBX-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H29N3O5S2/c1-29(2,3)39(35,36)32-28(34)23-7-5-4-6-22(23)18-9-11-24-25(13-18)37-16-20(27(24)33)12-21-10-8-19(14-31-21)26-15-30-17-38-26/h4-11,13-15,17,20,27,33H,12,16H2,1-3H3,(H,32,34)/t20-,27+/m1/s1.

What are the key properties of N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide?

N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide has a molecular weight of 563.70 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide is sourced from PubChem (CID 129203551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).