1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea

C15H25N5O3S2 — CID 16823376

IUPAC1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESCC1CN(C(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)CC(C)O1
InChIInChI=1S/C15H25N5O3S2/c1-9-6-20(7-10(2)23-9)11(21)8-24-14-19-18-13(25-14)16-12(22)17-15(3,4)5/h9-10H,6-8H2,1-5H3,(H2,16,17,18,22)
InChIKeyBUWQCGQTYKJZAH-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.19
Rot. Bonds4

About 1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea

1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea (PubChem CID 16823376) has the molecular formula C15H25N5O3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
PubChem CID16823376
Molecular FormulaC15H25N5O3S2
Molecular Weight387.53 g/mol
Exact Mass387.14
IUPAC Name1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESCC1CN(C(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)CC(C)O1
InChIInChI=1S/C15H25N5O3S2/c1-9-6-20(7-10(2)23-9)11(21)8-24-14-19-18-13(25-14)16-12(22)17-15(3,4)5/h9-10H,6-8H2,1-5H3,(H2,16,17,18,22)
InChIKeyBUWQCGQTYKJZAH-UHFFFAOYSA-N
XLogP2.19
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea (CID 16823376) is 1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea is CC1CN(C(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)CC(C)O1.
What is the InChIKey of 1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is BUWQCGQTYKJZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3S2/c1-9-6-20(7-10(2)23-9)11(21)8-24-14-19-18-13(25-14)16-12(22)17-15(3,4)5/h9-10H,6-8H2,1-5H3,(H2,16,17,18,22).
What are the key properties of 1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?
1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 387.53 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 16823376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).