3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide

C20H17N5O3S — CID 75356808

About 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide

3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide (PubChem CID 75356808) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 75356808
• Molecular Formula: C20H17N5O3S
• Molecular Weight: 407.46 g/mol
• Exact Mass: 407.11
• IUPAC Name: 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide
• SMILES: O=C(CCC1NC(=O)c2ccccc2NC1=O)Nc1nc(-c2ccncc2)cs1
• InChI: InChI=1S/C20H17N5O3S/c26-17(25-20-24-16(11-29-20)12-7-9-21-10-8-12)6-5-15-19(28)22-14-4-2-1-3-13(14)18(27)23-15/h1-4,7-11,15H,5-6H2,(H,22,28)(H,23,27)(H,24,25,26)
• InChIKey: SITLUSIAPZBQQY-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.46
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide (CID 75356808) is 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide is O=C(CCC1NC(=O)c2ccccc2NC1=O)Nc1nc(-c2ccncc2)cs1.

What is the InChIKey of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide?

The InChIKey is SITLUSIAPZBQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c26-17(25-20-24-16(11-29-20)12-7-9-21-10-8-12)6-5-15-19(28)22-14-4-2-1-3-13(14)18(27)23-15/h1-4,7-11,15H,5-6H2,(H,22,28)(H,23,27)(H,24,25,26).

What are the key properties of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide?

3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide has a molecular weight of 407.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 75356808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).