(5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid

C64H54N14O9S3 — CID 158586008

About (5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid

(5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 158586008) has the molecular formula C64H54N14O9S3 and a molecular weight of 1259.43 g/mol. Its IUPAC name is (5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid
• PubChem CID: 158586008
• Molecular Formula: C64H54N14O9S3
• Molecular Weight: 1259.43 g/mol
• Exact Mass: 1258.34
• IUPAC Name: (5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid
• SMILES: CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(C(=O)NCc3ccccc3)ccc21.CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(C(=O)O)ccc21.[C-]#[N+]c1ccc2c(n1)Oc1ccccc1[C@@H]2C(C)(C)C(=O)Nc1nncs1
• InChI: InChI=1S/C26H23N5O3S.C19H15N5O2S.C19H16N4O4S/c1-26(2,24(33)30-25-31-28-15-35-25)21-17-10-6-7-11-20(17)34-23-18(21)12-13-19(29-23)22(32)27-14-16-8-4-3-5-9-16;1-19(2,17(25)23-18-24-21-10-27-18)15-11-6-4-5-7-13(11)26-16-12(15)8-9-14(20-3)22-16;1-19(2,17(26)22-18-23-20-9-28-18)14-10-5-3-4-6-13(10)27-15-11(14)7-8-12(21-15)16(24)25/h3-13,15,21H,14H2,1-2H3,(H,27,32)(H,30,31,33);4-10,15H,1-2H3,(H,23,24,25);3-9,14H,1-2H3,(H,24,25)(H,22,23,26)/t21-;15-;14-/m000/s1
• InChIKey: HTVHZRMGYNYUCH-CMLQYAJASA-N
• XLogP: 12.69
• TPSA: 301.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.43
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid?

The IUPAC name of (5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid (CID 158586008) is (5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid.

What is the SMILES notation for (5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid?

The canonical SMILES for (5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid is CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(C(=O)NCc3ccccc3)ccc21.CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(C(=O)O)ccc21.[C-]#[N+]c1ccc2c(n1)Oc1ccccc1[C@@H]2C(C)(C)C(=O)Nc1nncs1.

What is the InChIKey of (5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid?

The InChIKey is HTVHZRMGYNYUCH-CMLQYAJASA-N. The full InChI is InChI=1S/C26H23N5O3S.C19H15N5O2S.C19H16N4O4S/c1-26(2,24(33)30-25-31-28-15-35-25)21-17-10-6-7-11-20(17)34-23-18(21)12-13-19(29-23)22(32)27-14-16-8-4-3-5-9-16;1-19(2,17(25)23-18-24-21-10-27-18)15-11-6-4-5-7-13(11)26-16-12(15)8-9-14(20-3)22-16;1-19(2,17(26)22-18-23-20-9-28-18)14-10-5-3-4-6-13(10)27-15-11(14)7-8-12(21-15)16(24)25/h3-13,15,21H,14H2,1-2H3,(H,27,32)(H,30,31,33);4-10,15H,1-2H3,(H,23,24,25);3-9,14H,1-2H3,(H,24,25)(H,22,23,26)/t21-;15-;14-/m000/s1.

What are the key properties of (5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid?

(5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 1259.43 g/mol, XLogP of 12.69, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 158586008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).