(S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide

C22H34BrN3O3S3 — CID 163761512

IUPAC(S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESC=S(=O)(N(C)Cc1ccc(OC)cc1)C(C)(C)C(C)(N[S@@](=O)C(C)(C)C)c1nc(Br)cs1
InChIInChI=1S/C22H34BrN3O3S3/c1-20(2,3)31(27)25-22(6,19-24-18(23)15-30-19)21(4,5)32(9,28)26(7)14-16-10-12-17(29-8)13-11-16/h10-13,15,25H,9,14H2,1-8H3/t22?,31-,32?/m0/s1
InChIKeyLYOOJRHVEAAARA-VRWSNVLASA-N
MW564.64 g/mol
LogP4.72
Rot. Bonds9

About (S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide

(S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 163761512) has the molecular formula C22H34BrN3O3S3 and a molecular weight of 564.64 g/mol. Its IUPAC name is (S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID163761512
Molecular FormulaC22H34BrN3O3S3
Molecular Weight564.64 g/mol
Exact Mass563.09
IUPAC Name(S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESC=S(=O)(N(C)Cc1ccc(OC)cc1)C(C)(C)C(C)(N[S@@](=O)C(C)(C)C)c1nc(Br)cs1
InChIInChI=1S/C22H34BrN3O3S3/c1-20(2,3)31(27)25-22(6,19-24-18(23)15-30-19)21(4,5)32(9,28)26(7)14-16-10-12-17(29-8)13-11-16/h10-13,15,25H,9,14H2,1-8H3/t22?,31-,32?/m0/s1
InChIKeyLYOOJRHVEAAARA-VRWSNVLASA-N
XLogP4.72
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

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CID 16012471
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CID 16012492
(2-(4-Methoxyphenyl)thiazol-4-yl)methanamine
CID 16494949
4-[(Dimethylsulfamoylamino)methyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 6623690
4-Bromo-2-(4-methoxyphenyl)thiazole
CID 25140740
N-[[4-(2-methylpropoxy)phenyl]methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 71878385
N-[[4-(difluoromethoxy)phenyl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 43670220
N-[(2-butyl-1,3-thiazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 47035020
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 63091949
N-[[4-(difluoromethoxy)phenyl]methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 63096101
N-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 102876436
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 133810394

Frequently Asked Questions

What is the IUPAC name of (S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide (CID 163761512) is (S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide is C=S(=O)(N(C)Cc1ccc(OC)cc1)C(C)(C)C(C)(N[S@@](=O)C(C)(C)C)c1nc(Br)cs1.
What is the InChIKey of (S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is LYOOJRHVEAAARA-VRWSNVLASA-N. The full InChI is InChI=1S/C22H34BrN3O3S3/c1-20(2,3)31(27)25-22(6,19-24-18(23)15-30-19)21(4,5)32(9,28)26(7)14-16-10-12-17(29-8)13-11-16/h10-13,15,25H,9,14H2,1-8H3/t22?,31-,32?/m0/s1.
What are the key properties of (S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 564.64 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[2-(4-bromo-1,3-thiazol-2-yl)-3-[[(4-methoxyphenyl)methyl-methylamino]-methylidene-oxo-λ6-sulfanyl]-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163761512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).