benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate

C22H25N3O4S — CID 160848771

IUPACbenzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
SMILESCNC(=O)OCc1ccccc1.Cc1csc(CNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C13H14N2O2S.C9H11NO2/c1-10-9-18-12(15-10)7-14-13(16)17-8-11-5-3-2-4-6-11;1-10-9(11)12-7-8-5-3-2-4-6-8/h2-6,9H,7-8H2,1H3,(H,14,16);2-6H,7H2,1H3,(H,10,11)
InChIKeySIZIIHFHZQVXAX-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.42
Rot. Bonds6

About benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate

benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate (PubChem CID 160848771) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
PubChem CID160848771
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namebenzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
SMILESCNC(=O)OCc1ccccc1.Cc1csc(CNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C13H14N2O2S.C9H11NO2/c1-10-9-18-12(15-10)7-14-13(16)17-8-11-5-3-2-4-6-11;1-10-9(11)12-7-8-5-3-2-4-6-8/h2-6,9H,7-8H2,1H3,(H,14,16);2-6H,7H2,1H3,(H,10,11)
InChIKeySIZIIHFHZQVXAX-UHFFFAOYSA-N
XLogP4.42
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-4-yl]methyl]carbamate
CID 71855801
2-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutanamide
CID 114927077
methyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739075
benzyl N-[(4-piperidin-4-yl-1,3-thiazol-2-yl)methyl]carbamate
CID 146452432
benzyl N-[(2-methyl-1,3-oxazol-4-yl)methyl]carbamate
CID 110714627
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 164860831
N-benzyl-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzamide
CID 121094285
benzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane
CID 144947481
benzyl N-[(4-methyl-1,3-oxazol-5-yl)methyl]carbamate
CID 23532304
4-hydroxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 60709490

Frequently Asked Questions

What is the IUPAC name of benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate?
The IUPAC name of benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate (CID 160848771) is benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate?
The canonical SMILES for benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate is CNC(=O)OCc1ccccc1.Cc1csc(CNC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate?
The InChIKey is SIZIIHFHZQVXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S.C9H11NO2/c1-10-9-18-12(15-10)7-14-13(16)17-8-11-5-3-2-4-6-11;1-10-9(11)12-7-8-5-3-2-4-6-8/h2-6,9H,7-8H2,1H3,(H,14,16);2-6H,7H2,1H3,(H,10,11).
What are the key properties of benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate?
benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate has a molecular weight of 427.53 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate is sourced from PubChem (CID 160848771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).