tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate

C20H28N6O3S2 — CID 24667432

IUPACtert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESC=CCn1c(-c2sc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)nc2C)n[nH]c1=S
InChIInChI=1S/C20H28N6O3S2/c1-6-9-26-15(23-24-18(26)30)14-12(2)21-17(31-14)22-16(27)13-8-7-10-25(11-13)19(28)29-20(3,4)5/h6,13H,1,7-11H2,2-5H3,(H,24,30)(H,21,22,27)
InChIKeyCMXGGCRQLGHQCN-UHFFFAOYSA-N
MW464.62 g/mol
LogP4.14
Rot. Bonds5

About tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 24667432) has the molecular formula C20H28N6O3S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID24667432
Molecular FormulaC20H28N6O3S2
Molecular Weight464.62 g/mol
Exact Mass464.17
IUPAC Nametert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESC=CCn1c(-c2sc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)nc2C)n[nH]c1=S
InChIInChI=1S/C20H28N6O3S2/c1-6-9-26-15(23-24-18(26)30)14-12(2)21-17(31-14)22-16(27)13-8-7-10-25(11-13)19(28)29-20(3,4)5/h6,13H,1,7-11H2,2-5H3,(H,24,30)(H,21,22,27)
InChIKeyCMXGGCRQLGHQCN-UHFFFAOYSA-N
XLogP4.14
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate
CID 97428935
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 47016276
tert-butyl 3-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 84554290
N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 42944660
tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 172581333
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
ethyl 3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 42948294
tert-butyl 3-[(1-methylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 18152683
ethyl 3-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 86922889
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 55467468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate (CID 24667432) is tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate is C=CCn1c(-c2sc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)nc2C)n[nH]c1=S.
What is the InChIKey of tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is CMXGGCRQLGHQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3S2/c1-6-9-26-15(23-24-18(26)30)14-12(2)21-17(31-14)22-16(27)13-8-7-10-25(11-13)19(28)29-20(3,4)5/h6,13H,1,7-11H2,2-5H3,(H,24,30)(H,21,22,27).
What are the key properties of tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 464.62 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 24667432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).