tert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C18H29N5O4S — CID 96520560

IUPACtert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNC(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C18H29N5O4S/c1-10-12(23(18(5,6)26-10)16(25)27-17(2,3)4)9-19-14(24)20-15-22-21-13(28-15)11-7-8-11/h10-12H,7-9H2,1-6H3,(H2,19,20,22,24)/t10-,12+/m0/s1
InChIKeyAWYALKQWMMIZDG-CMPLNLGQSA-N
MW411.53 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 96520560) has the molecular formula C18H29N5O4S and a molecular weight of 411.53 g/mol. Its IUPAC name is tert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID96520560
Molecular FormulaC18H29N5O4S
Molecular Weight411.53 g/mol
Exact Mass411.19
IUPAC Nametert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNC(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C18H29N5O4S/c1-10-12(23(18(5,6)26-10)16(25)27-17(2,3)4)9-19-14(24)20-15-22-21-13(28-15)11-7-8-11/h10-12H,7-9H2,1-6H3,(H2,19,20,22,24)/t10-,12+/m0/s1
InChIKeyAWYALKQWMMIZDG-CMPLNLGQSA-N
XLogP3.30
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 96520560) is tert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNC(=O)Nc1nnc(C2CC2)s1.
What is the InChIKey of tert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is AWYALKQWMMIZDG-CMPLNLGQSA-N. The full InChI is InChI=1S/C18H29N5O4S/c1-10-12(23(18(5,6)26-10)16(25)27-17(2,3)4)9-19-14(24)20-15-22-21-13(28-15)11-7-8-11/h10-12H,7-9H2,1-6H3,(H2,19,20,22,24)/t10-,12+/m0/s1.
What are the key properties of tert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 96520560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).