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

C17H18N4O2S — CID 71855801

IUPACbenzyl N-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-4-yl]methyl]carbamate
SMILESCc1csc(Cn2cc(CNC(=O)OCc3ccccc3)cn2)n1
InChIInChI=1S/C17H18N4O2S/c1-13-12-24-16(20-13)10-21-9-15(8-19-21)7-18-17(22)23-11-14-5-3-2-4-6-14/h2-6,8-9,12H,7,10-11H2,1H3,(H,18,22)
InChIKeyVLRMMSAWOAOCGJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.12
Rot. Bonds6

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

benzyl N-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-4-yl]methyl]carbamate (PubChem CID 71855801) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is benzyl N-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-4-yl]methyl]carbamate
PubChem CID71855801
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namebenzyl N-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-4-yl]methyl]carbamate
SMILESCc1csc(Cn2cc(CNC(=O)OCc3ccccc3)cn2)n1
InChIInChI=1S/C17H18N4O2S/c1-13-12-24-16(20-13)10-21-9-15(8-19-21)7-18-17(22)23-11-14-5-3-2-4-6-14/h2-6,8-9,12H,7,10-11H2,1H3,(H,18,22)
InChIKeyVLRMMSAWOAOCGJ-UHFFFAOYSA-N
XLogP3.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 160848771
2-amino-N-[(1-benzylpyrazol-4-yl)methyl]pentanamide
CID 119291880
benzyl N-[(2-methyl-1,3-oxazol-4-yl)methyl]carbamate
CID 110714627
2-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutanamide
CID 114927077
N-benzyl-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzamide
CID 121094285
N-[(1-benzylpyrazol-4-yl)methyl]-2-(4-methylphenyl)acetamide
CID 86990135
ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate
CID 61498436
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
benzyl N-[(4-piperidin-4-yl-1,3-thiazol-2-yl)methyl]carbamate
CID 146452432
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
benzyl N-[(4-methyl-1,3-oxazol-5-yl)methyl]carbamate
CID 23532304

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-4-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-4-yl]methyl]carbamate (CID 71855801) is benzyl N-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-4-yl]methyl]carbamate is Cc1csc(Cn2cc(CNC(=O)OCc3ccccc3)cn2)n1.
What is the InChIKey of benzyl N-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-4-yl]methyl]carbamate?
The InChIKey is VLRMMSAWOAOCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-13-12-24-16(20-13)10-21-9-15(8-19-21)7-18-17(22)23-11-14-5-3-2-4-6-14/h2-6,8-9,12H,7,10-11H2,1H3,(H,18,22).
What are the key properties of benzyl N-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-4-yl]methyl]carbamate?
benzyl N-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-4-yl]methyl]carbamate has a molecular weight of 342.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 71855801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).