2-(morpholin-4-ylmethyl)-N-[2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-3-ylpropyl]prop-2-enamide

C32H42N6O4S — CID 135350661

About 2-(morpholin-4-ylmethyl)-N-[2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-3-ylpropyl]prop-2-enamide

2-(morpholin-4-ylmethyl)-N-[2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-3-ylpropyl]prop-2-enamide (PubChem CID 135350661) has the molecular formula C32H42N6O4S and a molecular weight of 606.79 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-N-[2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-3-ylpropyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-(morpholin-4-ylmethyl)-N-[2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-3-ylpropyl]prop-2-enamide
• PubChem CID: 135350661
• Molecular Formula: C32H42N6O4S
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.30
• IUPAC Name: 2-(morpholin-4-ylmethyl)-N-[2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-3-ylpropyl]prop-2-enamide
• SMILES: C=C(CN1CCOCC1)C(=O)NCC(Cc1cccnc1)NC(=O)C(Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC
• InChI: InChI=1S/C32H42N6O4S/c1-5-29(39)36-27(17-30-37-26-9-8-24(21(2)3)16-28(26)43-30)32(41)35-25(15-23-7-6-10-33-18-23)19-34-31(40)22(4)20-38-11-13-42-14-12-38/h6-10,16,18,21,25,27H,4-5,11-15,17,19-20H2,1-3H3,(H,34,40)(H,35,41)(H,36,39)
• InChIKey: CMNMXZQKSPSOGQ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-N-[2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-3-ylpropyl]prop-2-enamide?

The IUPAC name of 2-(morpholin-4-ylmethyl)-N-[2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-3-ylpropyl]prop-2-enamide (CID 135350661) is 2-(morpholin-4-ylmethyl)-N-[2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-3-ylpropyl]prop-2-enamide.

What is the SMILES notation for 2-(morpholin-4-ylmethyl)-N-[2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-3-ylpropyl]prop-2-enamide?

The canonical SMILES for 2-(morpholin-4-ylmethyl)-N-[2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-3-ylpropyl]prop-2-enamide is C=C(CN1CCOCC1)C(=O)NCC(Cc1cccnc1)NC(=O)C(Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC.

What is the InChIKey of 2-(morpholin-4-ylmethyl)-N-[2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-3-ylpropyl]prop-2-enamide?

The InChIKey is CMNMXZQKSPSOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O4S/c1-5-29(39)36-27(17-30-37-26-9-8-24(21(2)3)16-28(26)43-30)32(41)35-25(15-23-7-6-10-33-18-23)19-34-31(40)22(4)20-38-11-13-42-14-12-38/h6-10,16,18,21,25,27H,4-5,11-15,17,19-20H2,1-3H3,(H,34,40)(H,35,41)(H,36,39).

What are the key properties of 2-(morpholin-4-ylmethyl)-N-[2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-3-ylpropyl]prop-2-enamide?

2-(morpholin-4-ylmethyl)-N-[2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-3-ylpropyl]prop-2-enamide has a molecular weight of 606.79 g/mol, XLogP of 2.98, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(morpholin-4-ylmethyl)-N-[2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-3-ylpropyl]prop-2-enamide is sourced from PubChem (CID 135350661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).