(2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[3-(thiadiazol-4-yl)prop-2-enoyl]amino]propanamide

C30H31N5O3S — CID 67367733

About (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[3-(thiadiazol-4-yl)prop-2-enoyl]amino]propanamide

(2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[3-(thiadiazol-4-yl)prop-2-enoyl]amino]propanamide (PubChem CID 67367733) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[3-(thiadiazol-4-yl)prop-2-enoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[3-(thiadiazol-4-yl)prop-2-enoyl]amino]propanamide
• PubChem CID: 67367733
• Molecular Formula: C30H31N5O3S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.21
• IUPAC Name: (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[3-(thiadiazol-4-yl)prop-2-enoyl]amino]propanamide
• SMILES: COCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)C=Cc1csnn1
• InChI: InChI=1S/C30H31N5O3S/c1-34(18-19-38-2)30(37)28(20-23-6-4-3-5-7-23)35(29(36)13-12-27-22-39-33-32-27)21-24-8-10-25(11-9-24)26-14-16-31-17-15-26/h3-17,22,28H,18-21H2,1-2H3/t28-/m0/s1
• InChIKey: GJUDBAMHHSZCKT-NDEPHWFRSA-N
• XLogP: 4.36
• TPSA: 88.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[3-(thiadiazol-4-yl)prop-2-enoyl]amino]propanamide?

The IUPAC name of (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[3-(thiadiazol-4-yl)prop-2-enoyl]amino]propanamide (CID 67367733) is (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[3-(thiadiazol-4-yl)prop-2-enoyl]amino]propanamide.

What is the SMILES notation for (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[3-(thiadiazol-4-yl)prop-2-enoyl]amino]propanamide?

The canonical SMILES for (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[3-(thiadiazol-4-yl)prop-2-enoyl]amino]propanamide is COCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)C=Cc1csnn1.

What is the InChIKey of (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[3-(thiadiazol-4-yl)prop-2-enoyl]amino]propanamide?

The InChIKey is GJUDBAMHHSZCKT-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-34(18-19-38-2)30(37)28(20-23-6-4-3-5-7-23)35(29(36)13-12-27-22-39-33-32-27)21-24-8-10-25(11-9-24)26-14-16-31-17-15-26/h3-17,22,28H,18-21H2,1-2H3/t28-/m0/s1.

What are the key properties of (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[3-(thiadiazol-4-yl)prop-2-enoyl]amino]propanamide?

(2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[3-(thiadiazol-4-yl)prop-2-enoyl]amino]propanamide has a molecular weight of 541.68 g/mol, XLogP of 4.36, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[3-(thiadiazol-4-yl)prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 67367733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).