tert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate

C11H15N3O2S — CID 97184352

IUPACtert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate
SMILESCc1nc([C@@H](C#N)NC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C11H15N3O2S/c1-7-13-9(6-17-7)8(5-12)14-10(15)16-11(2,3)4/h6,8H,1-4H3,(H,14,15)/t8-/m1/s1
InChIKeyBWQMKHDXHWTISG-MRVPVSSYSA-N
MW253.33 g/mol
LogP2.54
Rot. Bonds2

About tert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate

tert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate (PubChem CID 97184352) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is tert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate
PubChem CID97184352
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Nametert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate
SMILESCc1nc([C@@H](C#N)NC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C11H15N3O2S/c1-7-13-9(6-17-7)8(5-12)14-10(15)16-11(2,3)4/h6,8H,1-4H3,(H,14,15)/t8-/m1/s1
InChIKeyBWQMKHDXHWTISG-MRVPVSSYSA-N
XLogP2.54
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate (CID 97184352) is tert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate is Cc1nc([C@@H](C#N)NC(=O)OC(C)(C)C)cs1.
What is the InChIKey of tert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate?
The InChIKey is BWQMKHDXHWTISG-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-7-13-9(6-17-7)8(5-12)14-10(15)16-11(2,3)4/h6,8H,1-4H3,(H,14,15)/t8-/m1/s1.
What are the key properties of tert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate?
tert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate has a molecular weight of 253.33 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-cyano-(2-methyl-1,3-thiazol-4-yl)methyl]carbamate is sourced from PubChem (CID 97184352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).