tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate

C24H32N4O5S2 — CID 174521245

IUPACtert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
SMILESC=CC(c1sc(-c2ccccc2)cc1NC(N)=O)S(=O)(=O)NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H32N4O5S2/c1-5-20(21-18(26-22(25)29)14-19(34-21)16-10-7-6-8-11-16)35(31,32)27-17-12-9-13-28(15-17)23(30)33-24(2,3)4/h5-8,10-11,14,17,20,27H,1,9,12-13,15H2,2-4H3,(H3,25,26,29)
InChIKeyXRBBWDDAJPDRDS-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.45
Rot. Bonds7

About tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate

tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate (PubChem CID 174521245) has the molecular formula C24H32N4O5S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
PubChem CID174521245
Molecular FormulaC24H32N4O5S2
Molecular Weight520.68 g/mol
Exact Mass520.18
IUPAC Nametert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
SMILESC=CC(c1sc(-c2ccccc2)cc1NC(N)=O)S(=O)(=O)NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H32N4O5S2/c1-5-20(21-18(26-22(25)29)14-19(34-21)16-10-7-6-8-11-16)35(31,32)27-17-12-9-13-28(15-17)23(30)33-24(2,3)4/h5-8,10-11,14,17,20,27H,1,9,12-13,15H2,2-4H3,(H3,25,26,29)
InChIKeyXRBBWDDAJPDRDS-UHFFFAOYSA-N
XLogP4.45
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]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 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
CID 174521242
(3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid
CID 67077923
tert-butyl 3-[3-[3-(carbamoylamino)-5-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
CID 174507063
tert-butyl (3S)-3-[(2-phenylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate
CID 141157018
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 97171763
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
tert-butyl 3-(ethylsulfonylamino)piperidine-1-carboxylate
CID 75994051

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate (CID 174521245) is tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate is C=CC(c1sc(-c2ccccc2)cc1NC(N)=O)S(=O)(=O)NC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is XRBBWDDAJPDRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S2/c1-5-20(21-18(26-22(25)29)14-19(34-21)16-10-7-6-8-11-16)35(31,32)27-17-12-9-13-28(15-17)23(30)33-24(2,3)4/h5-8,10-11,14,17,20,27H,1,9,12-13,15H2,2-4H3,(H3,25,26,29).
What are the key properties of tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate?
tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 520.68 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 174521245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).