tert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate

C13H22N4O2S — CID 107648652

IUPACtert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2nncs2)CC1
InChIInChI=1S/C13H22N4O2S/c1-13(2,3)19-12(18)16-10-6-4-9(5-7-10)15-11-17-14-8-20-11/h8-10H,4-7H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyNSPQHGKELIZDQL-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate

tert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate (PubChem CID 107648652) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is tert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate
PubChem CID107648652
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Nametert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2nncs2)CC1
InChIInChI=1S/C13H22N4O2S/c1-13(2,3)19-12(18)16-10-6-4-9(5-7-10)15-11-17-14-8-20-11/h8-10H,4-7H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyNSPQHGKELIZDQL-UHFFFAOYSA-N
XLogP2.79
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate (CID 107648652) is tert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2nncs2)CC1.
What is the InChIKey of tert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate?
The InChIKey is NSPQHGKELIZDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-13(2,3)19-12(18)16-10-6-4-9(5-7-10)15-11-17-14-8-20-11/h8-10H,4-7H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate?
tert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate has a molecular weight of 298.41 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate is sourced from PubChem (CID 107648652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).