2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide

C25H32N4O2S — CID 167016906

IUPAC2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide
SMILESC=C(C#N)C(=O)NCC(NC(=O)CCc1nc2ccc(C(C)C)cc2s1)C1CCCCC1
InChIInChI=1S/C25H32N4O2S/c1-16(2)19-9-10-20-22(13-19)32-24(29-20)12-11-23(30)28-21(18-7-5-4-6-8-18)15-27-25(31)17(3)14-26/h9-10,13,16,18,21H,3-8,11-12,15H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyMJIMATBMUNIXSO-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.61
Rot. Bonds9

About 2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide

2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide (PubChem CID 167016906) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide
PubChem CID167016906
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide
SMILESC=C(C#N)C(=O)NCC(NC(=O)CCc1nc2ccc(C(C)C)cc2s1)C1CCCCC1
InChIInChI=1S/C25H32N4O2S/c1-16(2)19-9-10-20-22(13-19)32-24(29-20)12-11-23(30)28-21(18-7-5-4-6-8-18)15-27-25(31)17(3)14-26/h9-10,13,16,18,21H,3-8,11-12,15H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyMJIMATBMUNIXSO-UHFFFAOYSA-N
XLogP4.61
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide
CID 147408222
N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide
CID 174993286
N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 142454508
N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 167016925
N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide
CID 135350740
N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide
CID 135350765
N-[1-cyclohexyl-4-[(dimethylamino)methyl]pent-4-en-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 142454789
N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide
CID 167016833
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
N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
CID 147221508
N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 135350738
N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
CID 148796940

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide?
The IUPAC name of 2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide (CID 167016906) is 2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide is C=C(C#N)C(=O)NCC(NC(=O)CCc1nc2ccc(C(C)C)cc2s1)C1CCCCC1.
What is the InChIKey of 2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide?
The InChIKey is MJIMATBMUNIXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-16(2)19-9-10-20-22(13-19)32-24(29-20)12-11-23(30)28-21(18-7-5-4-6-8-18)15-27-25(31)17(3)14-26/h9-10,13,16,18,21H,3-8,11-12,15H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of 2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide?
2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide has a molecular weight of 452.62 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 167016906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).