tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate

C14H20N4O2S — CID 114986300

IUPACtert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cncn1Cc1cscn1
InChIInChI=1S/C14H20N4O2S/c1-10(17-13(19)20-14(2,3)4)12-5-15-8-18(12)6-11-7-21-9-16-11/h5,7-10H,6H2,1-4H3,(H,17,19)/t10-/m0/s1
InChIKeyKGHFQOPXJDOFSW-JTQLQIEISA-N
MW308.41 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 114986300) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate
PubChem CID114986300
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Nametert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cncn1Cc1cscn1
InChIInChI=1S/C14H20N4O2S/c1-10(17-13(19)20-14(2,3)4)12-5-15-8-18(12)6-11-7-21-9-16-11/h5,7-10H,6H2,1-4H3,(H,17,19)/t10-/m0/s1
InChIKeyKGHFQOPXJDOFSW-JTQLQIEISA-N
XLogP2.97
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate (CID 114986300) is tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1cncn1Cc1cscn1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is KGHFQOPXJDOFSW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-10(17-13(19)20-14(2,3)4)12-5-15-8-18(12)6-11-7-21-9-16-11/h5,7-10H,6H2,1-4H3,(H,17,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 308.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 114986300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).