tert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate

C20H28F2N4O5S2 — CID 157350196

IUPACtert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(=O)c1csc(NC(=O)OC(C)(C)C)n1.CC(C)(C)OC(=O)Nc1nc(C(C)(F)F)cs1
InChIInChI=1S/C10H14F2N2O2S.C10H14N2O3S/c1-9(2,3)16-8(15)14-7-13-6(5-17-7)10(4,11)12;1-6(13)7-5-16-8(11-7)12-9(14)15-10(2,3)4/h5H,1-4H3,(H,13,14,15);5H,1-4H3,(H,11,12,14)
InChIKeyBHKZDVGMQSSRPY-UHFFFAOYSA-N
MW506.60 g/mol
LogP6.29
Rot. Bonds4

About tert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate

tert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 157350196) has the molecular formula C20H28F2N4O5S2 and a molecular weight of 506.60 g/mol. Its IUPAC name is tert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate
PubChem CID157350196
Molecular FormulaC20H28F2N4O5S2
Molecular Weight506.60 g/mol
Exact Mass506.15
IUPAC Nametert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(=O)c1csc(NC(=O)OC(C)(C)C)n1.CC(C)(C)OC(=O)Nc1nc(C(C)(F)F)cs1
InChIInChI=1S/C10H14F2N2O2S.C10H14N2O3S/c1-9(2,3)16-8(15)14-7-13-6(5-17-7)10(4,11)12;1-6(13)7-5-16-8(11-7)12-9(14)15-10(2,3)4/h5H,1-4H3,(H,13,14,15);5H,1-4H3,(H,11,12,14)
InChIKeyBHKZDVGMQSSRPY-UHFFFAOYSA-N
XLogP6.29
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate (CID 157350196) is tert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate is CC(=O)c1csc(NC(=O)OC(C)(C)C)n1.CC(C)(C)OC(=O)Nc1nc(C(C)(F)F)cs1.
What is the InChIKey of tert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is BHKZDVGMQSSRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O2S.C10H14N2O3S/c1-9(2,3)16-8(15)14-7-13-6(5-17-7)10(4,11)12;1-6(13)7-5-16-8(11-7)12-9(14)15-10(2,3)4/h5H,1-4H3,(H,13,14,15);5H,1-4H3,(H,11,12,14).
What are the key properties of tert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 506.60 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-acetyl-1,3-thiazol-2-yl)carbamate;tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 157350196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).