N-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide

C22H24N4O3S3 — CID 142516649

IUPACN-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ncc(-c3ccc(NC=S)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H24N4O3S3/c1-14(27)25-17-9-10-18(20(11-17)32(28,29)26-22(2,3)4)21-23-12-19(31-21)15-5-7-16(8-6-15)24-13-30/h5-13,26H,1-4H3,(H,24,30)(H,25,27)
InChIKeyHOMVCIDQAXKIGS-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.88
Rot. Bonds7

About N-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide

N-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide (PubChem CID 142516649) has the molecular formula C22H24N4O3S3 and a molecular weight of 488.66 g/mol. Its IUPAC name is N-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide
PubChem CID142516649
Molecular FormulaC22H24N4O3S3
Molecular Weight488.66 g/mol
Exact Mass488.10
IUPAC NameN-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ncc(-c3ccc(NC=S)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H24N4O3S3/c1-14(27)25-17-9-10-18(20(11-17)32(28,29)26-22(2,3)4)21-23-12-19(31-21)15-5-7-16(8-6-15)24-13-30/h5-13,26H,1-4H3,(H,24,30)(H,25,27)
InChIKeyHOMVCIDQAXKIGS-UHFFFAOYSA-N
XLogP4.88
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide
CID 137411781
N-[3-(tert-butylsulfamoyl)-4-[2-[4-(2-methylpropylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 164991736
N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;4-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;methane
CID 158354690
N-[3-(tert-butylsulfamoyl)-4-[2-[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 146539334
ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate
CID 137411912
N-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide
CID 142516661
ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 137411908
(4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate
CID 142516803
N-[3-(tert-butylsulfamoyl)-4-[2-[4-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide;N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 157178525
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(phenylmethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 137411872
N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 137412023
N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 137411835

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide (CID 142516649) is N-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ncc(-c3ccc(NC=S)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide?
The InChIKey is HOMVCIDQAXKIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S3/c1-14(27)25-17-9-10-18(20(11-17)32(28,29)26-22(2,3)4)21-23-12-19(31-21)15-5-7-16(8-6-15)24-13-30/h5-13,26H,1-4H3,(H,24,30)(H,25,27).
What are the key properties of N-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide?
N-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide has a molecular weight of 488.66 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 142516649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).