tert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate

C14H24F2N4O3S — CID 172594763

IUPACtert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate
SMILESCOCC(NCC(F)(F)CN)c1cnc(NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H24F2N4O3S/c1-13(2,3)23-12(21)20-11-18-5-10(24-11)9(6-22-4)19-8-14(15,16)7-17/h5,9,19H,6-8,17H2,1-4H3,(H,18,20,21)
InChIKeyNEHQFIDPBHNYFX-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.36
Rot. Bonds8

About tert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 172594763) has the molecular formula C14H24F2N4O3S and a molecular weight of 366.43 g/mol. Its IUPAC name is tert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID172594763
Molecular FormulaC14H24F2N4O3S
Molecular Weight366.43 g/mol
Exact Mass366.15
IUPAC Nametert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate
SMILESCOCC(NCC(F)(F)CN)c1cnc(NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H24F2N4O3S/c1-13(2,3)23-12(21)20-11-18-5-10(24-11)9(6-22-4)19-8-14(15,16)7-17/h5,9,19H,6-8,17H2,1-4H3,(H,18,20,21)
InChIKeyNEHQFIDPBHNYFX-UHFFFAOYSA-N
XLogP2.36
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate (CID 172594763) is tert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate is COCC(NCC(F)(F)CN)c1cnc(NC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is NEHQFIDPBHNYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N4O3S/c1-13(2,3)23-12(21)20-11-18-5-10(24-11)9(6-22-4)19-8-14(15,16)7-17/h5,9,19H,6-8,17H2,1-4H3,(H,18,20,21).
What are the key properties of tert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 366.43 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[1-[(3-amino-2,2-difluoropropyl)amino]-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 172594763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).