5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine

C15H29N5S — CID 133480775

IUPAC5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine
SMILESCC(CCN1CCN(C)CC1)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C15H29N5S/c1-12(6-7-20-10-8-19(5)9-11-20)16-14-18-17-13(21-14)15(2,3)4/h12H,6-11H2,1-5H3,(H,16,18)
InChIKeyZPCDACZTXHAORQ-UHFFFAOYSA-N
MW311.50 g/mol
LogP2.27
Rot. Bonds5

About 5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine

5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 133480775) has the molecular formula C15H29N5S and a molecular weight of 311.50 g/mol. Its IUPAC name is 5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine
PubChem CID133480775
Molecular FormulaC15H29N5S
Molecular Weight311.50 g/mol
Exact Mass311.21
IUPAC Name5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine
SMILESCC(CCN1CCN(C)CC1)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C15H29N5S/c1-12(6-7-20-10-8-19(5)9-11-20)16-14-18-17-13(21-14)15(2,3)4/h12H,6-11H2,1-5H3,(H,16,18)
InChIKeyZPCDACZTXHAORQ-UHFFFAOYSA-N
XLogP2.27
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine (CID 133480775) is 5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine is CC(CCN1CCN(C)CC1)Nc1nnc(C(C)(C)C)s1.
What is the InChIKey of 5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ZPCDACZTXHAORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5S/c1-12(6-7-20-10-8-19(5)9-11-20)16-14-18-17-13(21-14)15(2,3)4/h12H,6-11H2,1-5H3,(H,16,18).
What are the key properties of 5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine?
5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 311.50 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133480775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).