N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide

C32H47N5O3S2 — CID 147948301

About N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide

N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide (PubChem CID 147948301) has the molecular formula C32H47N5O3S2 and a molecular weight of 613.89 g/mol. Its IUPAC name is N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide
• PubChem CID: 147948301
• Molecular Formula: C32H47N5O3S2
• Molecular Weight: 613.89 g/mol
• Exact Mass: 613.31
• IUPAC Name: N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide
• SMILES: C=C(CN1CCSCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1
• InChI: InChI=1S/C32H47N5O3S2/c1-5-29(38)34-26(18-30-35-25-12-11-24(21(2)3)17-28(25)42-30)32(40)36-27(23-9-7-6-8-10-23)19-33-31(39)22(4)20-37-13-15-41-16-14-37/h11-12,17,21,23,26-27H,4-10,13-16,18-20H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)/t26-,27+/m0/s1
• InChIKey: INCLQZPJTHXETR-RRPNLBNLSA-N
• XLogP: 4.64
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.89
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
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 N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide?

The IUPAC name of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide (CID 147948301) is N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide.

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

The canonical SMILES for N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide is C=C(CN1CCSCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1.

What is the InChIKey of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide?

The InChIKey is INCLQZPJTHXETR-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H47N5O3S2/c1-5-29(38)34-26(18-30-35-25-12-11-24(21(2)3)17-28(25)42-30)32(40)36-27(23-9-7-6-8-10-23)19-33-31(39)22(4)20-37-13-15-41-16-14-37/h11-12,17,21,23,26-27H,4-10,13-16,18-20H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)/t26-,27+/m0/s1.

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

N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide has a molecular weight of 613.89 g/mol, XLogP of 4.64, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 147948301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).