N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide

C20H28N4O3S3 — CID 55683944

IUPACN-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)N1CCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C20H28N4O3S3/c1-16-21-17(15-29-16)14-23-9-11-24(12-10-23)20(25)19(8-13-28-2)22-30(26,27)18-6-4-3-5-7-18/h3-7,15,19,22H,8-14H2,1-2H3
InChIKeyDOBLRVOHOKFRAS-UHFFFAOYSA-N
MW468.67 g/mol
LogP2.20
Rot. Bonds9

About N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide

N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 55683944) has the molecular formula C20H28N4O3S3 and a molecular weight of 468.67 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID55683944
Molecular FormulaC20H28N4O3S3
Molecular Weight468.67 g/mol
Exact Mass468.13
IUPAC NameN-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)N1CCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C20H28N4O3S3/c1-16-21-17(15-29-16)14-23-9-11-24(12-10-23)20(25)19(8-13-28-2)22-30(26,27)18-6-4-3-5-7-18/h3-7,15,19,22H,8-14H2,1-2H3
InChIKeyDOBLRVOHOKFRAS-UHFFFAOYSA-N
XLogP2.20
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
N-[1-[4-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119559965
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
2-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 62636980
N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119542866
benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
CID 55790769
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 55588305
2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119399469
(2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride
CID 119399480
2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 54872835
N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55720622

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide (CID 55683944) is N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide is CSCCC(NS(=O)(=O)c1ccccc1)C(=O)N1CCN(Cc2csc(C)n2)CC1.
What is the InChIKey of N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is DOBLRVOHOKFRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S3/c1-16-21-17(15-29-16)14-23-9-11-24(12-10-23)20(25)19(8-13-28-2)22-30(26,27)18-6-4-3-5-7-18/h3-7,15,19,22H,8-14H2,1-2H3.
What are the key properties of N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 468.67 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 55683944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).