benzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate

C17H21N3O2S — CID 10131619

IUPACbenzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CNc2nccs2)CC1
InChIInChI=1S/C17H21N3O2S/c21-17(22-13-15-4-2-1-3-5-15)20-9-6-14(7-10-20)12-19-16-18-8-11-23-16/h1-5,8,11,14H,6-7,9-10,12-13H2,(H,18,19)
InChIKeyWOIDDZSLDVWACJ-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.60
Rot. Bonds5

About benzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate

benzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 10131619) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is benzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate
PubChem CID10131619
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Namebenzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CNc2nccs2)CC1
InChIInChI=1S/C17H21N3O2S/c21-17(22-13-15-4-2-1-3-5-15)20-9-6-14(7-10-20)12-19-16-18-8-11-23-16/h1-5,8,11,14H,6-7,9-10,12-13H2,(H,18,19)
InChIKeyWOIDDZSLDVWACJ-UHFFFAOYSA-N
XLogP3.60
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate (CID 10131619) is benzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CNc2nccs2)CC1.
What is the InChIKey of benzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is WOIDDZSLDVWACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-17(22-13-15-4-2-1-3-5-15)20-9-6-14(7-10-20)12-19-16-18-8-11-23-16/h1-5,8,11,14H,6-7,9-10,12-13H2,(H,18,19).
What are the key properties of benzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate?
benzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 10131619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).