N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide

C24H33N3O2S2 — CID 146544890

IUPACN-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide
SMILESCC(C)(C)NSc1ccc(NC(=O)[C@H](Cc2cccs2)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C24H33N3O2S2/c1-24(2,3)27-31-19-13-11-18(12-14-19)25-23(29)21(16-20-10-7-15-30-20)26-22(28)17-8-5-4-6-9-17/h7,10-15,17,21,27H,4-6,8-9,16H2,1-3H3,(H,25,29)(H,26,28)/t21-/m0/s1
InChIKeyKMDJTHMFVPQBDF-NRFANRHFSA-N
MW459.68 g/mol
LogP5.39
Rot. Bonds8

About N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide

N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide (PubChem CID 146544890) has the molecular formula C24H33N3O2S2 and a molecular weight of 459.68 g/mol. Its IUPAC name is N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide
PubChem CID146544890
Molecular FormulaC24H33N3O2S2
Molecular Weight459.68 g/mol
Exact Mass459.20
IUPAC NameN-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide
SMILESCC(C)(C)NSc1ccc(NC(=O)[C@H](Cc2cccs2)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C24H33N3O2S2/c1-24(2,3)27-31-19-13-11-18(12-14-19)25-23(29)21(16-20-10-7-15-30-20)26-22(28)17-8-5-4-6-9-17/h7,10-15,17,21,27H,4-6,8-9,16H2,1-3H3,(H,25,29)(H,26,28)/t21-/m0/s1
InChIKeyKMDJTHMFVPQBDF-NRFANRHFSA-N
XLogP5.39
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide
CID 146546515
N-[(2R)-1-thiophen-2-ylpropan-2-yl]cyclobutanecarboxamide
CID 51897806
N-[1-[4-(tert-butylsulfamoyl)anilino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 146503437
N-[1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 146503469
tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 138483385
N-[1-[4-(tert-butylsulfamoyl)anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 146503433
N-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712121
N-(4-methylsulfanylphenyl)cyclopentanecarboxamide
CID 9153516
N-[(2R)-1-anilino-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 94194364
N-[(2R)-1-oxo-3-phenyl-1-(3,4,5-trimethoxyanilino)propan-2-yl]cyclohexanecarboxamide
CID 41170779
N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide
CID 146544916
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 165439016

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide (CID 146544890) is N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide is CC(C)(C)NSc1ccc(NC(=O)[C@H](Cc2cccs2)NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide?
The InChIKey is KMDJTHMFVPQBDF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33N3O2S2/c1-24(2,3)27-31-19-13-11-18(12-14-19)25-23(29)21(16-20-10-7-15-30-20)26-22(28)17-8-5-4-6-9-17/h7,10-15,17,21,27H,4-6,8-9,16H2,1-3H3,(H,25,29)(H,26,28)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide?
N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide has a molecular weight of 459.68 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 146544890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).