benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate

C22H30N4O5S2 — CID 55790769

IUPACbenzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCc1nc(CN2CCN(C(=O)C(CCS(C)(=O)=O)NC(=O)OCc3ccccc3)CC2)cs1
InChIInChI=1S/C22H30N4O5S2/c1-17-23-19(16-32-17)14-25-9-11-26(12-10-25)21(27)20(8-13-33(2,29)30)24-22(28)31-15-18-6-4-3-5-7-18/h3-7,16,20H,8-15H2,1-2H3,(H,24,28)
InChIKeyWSCKRUGDQCRWBN-UHFFFAOYSA-N
MW494.64 g/mol
LogP1.83
Rot. Bonds9

About benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate

benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 55790769) has the molecular formula C22H30N4O5S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID55790769
Molecular FormulaC22H30N4O5S2
Molecular Weight494.64 g/mol
Exact Mass494.17
IUPAC Namebenzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCc1nc(CN2CCN(C(=O)C(CCS(C)(=O)=O)NC(=O)OCc3ccccc3)CC2)cs1
InChIInChI=1S/C22H30N4O5S2/c1-17-23-19(16-32-17)14-25-9-11-26(12-10-25)21(27)20(8-13-33(2,29)30)24-22(28)31-15-18-6-4-3-5-7-18/h3-7,16,20H,8-15H2,1-2H3,(H,24,28)
InChIKeyWSCKRUGDQCRWBN-UHFFFAOYSA-N
XLogP1.83
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 24653471
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
N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 55683944
benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55932786
2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 54872835
benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate
CID 55935031
benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate
CID 55787359
2-amino-3-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 60963815
2-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 62636980
3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502707
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 55683750

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate (CID 55790769) is benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate is Cc1nc(CN2CCN(C(=O)C(CCS(C)(=O)=O)NC(=O)OCc3ccccc3)CC2)cs1.
What is the InChIKey of benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is WSCKRUGDQCRWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S2/c1-17-23-19(16-32-17)14-25-9-11-26(12-10-25)21(27)20(8-13-33(2,29)30)24-22(28)31-15-18-6-4-3-5-7-18/h3-7,16,20H,8-15H2,1-2H3,(H,24,28).
What are the key properties of benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 494.64 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55790769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).