N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

C23H31N3O3S2 — CID 142454508

IUPACN-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESC#CS(=O)(=O)NCC(NC(=O)CCc1nc2ccc(C(C)C)cc2s1)C1CCCCC1
InChIInChI=1S/C23H31N3O3S2/c1-4-31(28,29)24-15-20(17-8-6-5-7-9-17)25-22(27)12-13-23-26-19-11-10-18(16(2)3)14-21(19)30-23/h1,10-11,14,16-17,20,24H,5-9,12-13,15H2,2-3H3,(H,25,27)
InChIKeyQESLPAPBANEUEH-UHFFFAOYSA-N
MW461.65 g/mol
LogP3.93
Rot. Bonds9

About N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 142454508) has the molecular formula C23H31N3O3S2 and a molecular weight of 461.65 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
PubChem CID142454508
Molecular FormulaC23H31N3O3S2
Molecular Weight461.65 g/mol
Exact Mass461.18
IUPAC NameN-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESC#CS(=O)(=O)NCC(NC(=O)CCc1nc2ccc(C(C)C)cc2s1)C1CCCCC1
InChIInChI=1S/C23H31N3O3S2/c1-4-31(28,29)24-15-20(17-8-6-5-7-9-17)25-22(27)12-13-23-26-19-11-10-18(16(2)3)14-21(19)30-23/h1,10-11,14,16-17,20,24H,5-9,12-13,15H2,2-3H3,(H,25,27)
InChIKeyQESLPAPBANEUEH-UHFFFAOYSA-N
XLogP3.93
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide
CID 174993286
2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide
CID 167016906
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-[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-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide
CID 147408222
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)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide
CID 171991119
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-[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
2-(6-aminohexanoylamino)-4-methylpentanamide;N-(1-cyclohexyl-3-oxopropan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide;methanamine;propanamide
CID 142442705
N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbutanamide
CID 146462072

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (CID 142454508) is N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is C#CS(=O)(=O)NCC(NC(=O)CCc1nc2ccc(C(C)C)cc2s1)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is QESLPAPBANEUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S2/c1-4-31(28,29)24-15-20(17-8-6-5-7-9-17)25-22(27)12-13-23-26-19-11-10-18(16(2)3)14-21(19)30-23/h1,10-11,14,16-17,20,24H,5-9,12-13,15H2,2-3H3,(H,25,27).
What are the key properties of N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 461.65 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 142454508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).