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

C30H31N3O5S2 — CID 129203657

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

N-tert-butylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide (PubChem CID 129203657) has the molecular formula C30H31N3O5S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-tert-butylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide.

Molecular Properties

• Compound Name: N-tert-butylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide
• PubChem CID: 129203657
• Molecular Formula: C30H31N3O5S2
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.17
• IUPAC Name: N-tert-butylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide
• SMILES: Cc1ncc(-c2ccc(C[C@H]3COc4cc(-c5ccccc5C(=O)NS(=O)(=O)C(C)(C)C)ccc4[C@@H]3O)nc2)s1
• InChI: InChI=1S/C30H31N3O5S2/c1-18-31-16-27(39-18)20-9-11-22(32-15-20)13-21-17-38-26-14-19(10-12-25(26)28(21)34)23-7-5-6-8-24(23)29(35)33-40(36,37)30(2,3)4/h5-12,14-16,21,28,34H,13,17H2,1-4H3,(H,33,35)/t21-,28+/m0/s1
• InChIKey: YKQXBNJAWNFZHS-RBTNQOKQSA-N
• XLogP: 5.32
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-tert-butylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide (CID 129203657) is N-tert-butylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-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-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide?

The canonical SMILES for N-tert-butylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide is Cc1ncc(-c2ccc(C[C@H]3COc4cc(-c5ccccc5C(=O)NS(=O)(=O)C(C)(C)C)ccc4[C@@H]3O)nc2)s1.

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

The InChIKey is YKQXBNJAWNFZHS-RBTNQOKQSA-N. The full InChI is InChI=1S/C30H31N3O5S2/c1-18-31-16-27(39-18)20-9-11-22(32-15-20)13-21-17-38-26-14-19(10-12-25(26)28(21)34)23-7-5-6-8-24(23)29(35)33-40(36,37)30(2,3)4/h5-12,14-16,21,28,34H,13,17H2,1-4H3,(H,33,35)/t21-,28+/m0/s1.

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

N-tert-butylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide has a molecular weight of 577.73 g/mol, XLogP of 5.32, 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-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide is sourced from PubChem (CID 129203657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).