Tert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate

C13H21N3O4S3 — CID 171471816

IUPACtert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)SC2=NC=C(S2)S(=O)(=O)N
InChIInChI=1S/C13H21N3O4S3/c1-13(2,3)20-12(17)16-6-4-9(5-7-16)21-11-15-8-10(22-11)23(14,18)19/h8-9H,4-7H2,1-3H3,(H2,14,18,19)
InChIKeyPCCFEJJPWSWJKC-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.10
Rot. Bonds5

About Tert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate

Tert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate (PubChem CID 171471816) has the molecular formula C13H21N3O4S3 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate
PubChem CID171471816
Molecular FormulaC13H21N3O4S3
Molecular Weight379.50 g/mol
Exact Mass379.07
IUPAC Nametert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)SC2=NC=C(S2)S(=O)(=O)N
InChIInChI=1S/C13H21N3O4S3/c1-13(2,3)20-12(17)16-6-4-9(5-7-16)21-11-15-8-10(22-11)23(14,18)19/h8-9H,4-7H2,1-3H3,(H2,14,18,19)
InChIKeyPCCFEJJPWSWJKC-UHFFFAOYSA-N
XLogP2.10
TPSA165.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity522

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

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CID 151137736
CID 151137736
CID 151586191
CID 151586191
CID 152035023
CID 152035023
CID 152482360
CID 152482360
CID 155368811
CID 155368811
CID 160749919
CID 160749919
CID 172572443
CID 172572443

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate (CID 171471816) is tert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC1)SC2=NC=C(S2)S(=O)(=O)N.
What is the InChIKey of Tert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate?
The InChIKey is PCCFEJJPWSWJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S3/c1-13(2,3)20-12(17)16-6-4-9(5-7-16)21-11-15-8-10(22-11)23(14,18)19/h8-9H,4-7H2,1-3H3,(H2,14,18,19).
What are the key properties of Tert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate?
Tert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[(5-sulfamoyl-1,3-thiazol-2-yl)sulfanyl]piperidine-1-carboxylate is sourced from PubChem (CID 171471816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).