N-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide

C19H22N4O2S2 — CID 112832495

IUPACN-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(CC(=O)NCCSCc2ccccc2C#N)cs1
InChIInChI=1S/C19H22N4O2S2/c1-13(2)18(25)23-19-22-16(12-27-19)9-17(24)21-7-8-26-11-15-6-4-3-5-14(15)10-20/h3-6,12-13H,7-9,11H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyQAHFVVHVTYGMNJ-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.20
Rot. Bonds9

About N-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide

N-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 112832495) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is N-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID112832495
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC NameN-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(CC(=O)NCCSCc2ccccc2C#N)cs1
InChIInChI=1S/C19H22N4O2S2/c1-13(2)18(25)23-19-22-16(12-27-19)9-17(24)21-7-8-26-11-15-6-4-3-5-14(15)10-20/h3-6,12-13H,7-9,11H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyQAHFVVHVTYGMNJ-UHFFFAOYSA-N
XLogP3.20
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 8757035
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N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
N-[4-[2-[2-(benzimidazol-1-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 47928469
N-[4-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride
CID 119627196
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide
CID 51197452
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
CID 46653390
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8757095
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CID 8967589
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide (CID 112832495) is N-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc(CC(=O)NCCSCc2ccccc2C#N)cs1.
What is the InChIKey of N-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The InChIKey is QAHFVVHVTYGMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-13(2)18(25)23-19-22-16(12-27-19)9-17(24)21-7-8-26-11-15-6-4-3-5-14(15)10-20/h3-6,12-13H,7-9,11H2,1-2H3,(H,21,24)(H,22,23,25).
What are the key properties of N-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
N-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 402.55 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 112832495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).