tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate

C20H24N6O3S2 — CID 177246371

IUPACtert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2nnc(NC(=O)Nc3ccc(C#N)cc3)s2)CC1
InChIInChI=1S/C20H24N6O3S2/c1-20(2,3)29-19(28)26-10-8-15(9-11-26)30-18-25-24-17(31-18)23-16(27)22-14-6-4-13(12-21)5-7-14/h4-7,15H,8-11H2,1-3H3,(H2,22,23,24,27)
InChIKeyBQCHVNPKNXWWGH-UHFFFAOYSA-N
MW460.59 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate (PubChem CID 177246371) has the molecular formula C20H24N6O3S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate
PubChem CID177246371
Molecular FormulaC20H24N6O3S2
Molecular Weight460.59 g/mol
Exact Mass460.14
IUPAC Nametert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2nnc(NC(=O)Nc3ccc(C#N)cc3)s2)CC1
InChIInChI=1S/C20H24N6O3S2/c1-20(2,3)29-19(28)26-10-8-15(9-11-26)30-18-25-24-17(31-18)23-16(27)22-14-6-4-13(12-21)5-7-14/h4-7,15H,8-11H2,1-3H3,(H2,22,23,24,27)
InChIKeyBQCHVNPKNXWWGH-UHFFFAOYSA-N
XLogP4.55
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 71303112
tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 70088664
1-O-tert-butyl 4-O-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924445
tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 177246328
tert-butyl 4-(5-cyanothiophen-2-yl)piperidine-1-carboxylate
CID 178075956
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 60600812
tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 59175798
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-[(Z)-3-(4-cyanophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 68715497

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate (CID 177246371) is tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2nnc(NC(=O)Nc3ccc(C#N)cc3)s2)CC1.
What is the InChIKey of tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate?
The InChIKey is BQCHVNPKNXWWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S2/c1-20(2,3)29-19(28)26-10-8-15(9-11-26)30-18-25-24-17(31-18)23-16(27)22-14-6-4-13(12-21)5-7-14/h4-7,15H,8-11H2,1-3H3,(H2,22,23,24,27).
What are the key properties of tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate has a molecular weight of 460.59 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate is sourced from PubChem (CID 177246371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).