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

C24H32N4O5S2 — CID 174521242

IUPACtert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NS(=O)(=O)CC=Cc2sc(-c3ccccc3)cc2NC(N)=O)C1
InChIInChI=1S/C24H32N4O5S2/c1-24(2,3)33-23(30)28-13-7-11-18(16-28)27-35(31,32)14-8-12-20-19(26-22(25)29)15-21(34-20)17-9-5-4-6-10-17/h4-6,8-10,12,15,18,27H,7,11,13-14,16H2,1-3H3,(H3,25,26,29)
InChIKeyITXZNBGIUMKFFQ-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.24
Rot. Bonds7

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

tert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate (PubChem CID 174521242) has the molecular formula C24H32N4O5S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
PubChem CID174521242
Molecular FormulaC24H32N4O5S2
Molecular Weight520.68 g/mol
Exact Mass520.18
IUPAC Nametert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NS(=O)(=O)CC=Cc2sc(-c3ccccc3)cc2NC(N)=O)C1
InChIInChI=1S/C24H32N4O5S2/c1-24(2,3)33-23(30)28-13-7-11-18(16-28)27-35(31,32)14-8-12-20-19(26-22(25)29)15-21(34-20)17-9-5-4-6-10-17/h4-6,8-10,12,15,18,27H,7,11,13-14,16H2,1-3H3,(H3,25,26,29)
InChIKeyITXZNBGIUMKFFQ-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 3-[3-[3-(carbamoylamino)-5-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
CID 174507063
tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
CID 174521245
(3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid
CID 67077923
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tert-butyl (3R)-3-[(2-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171789
tert-butyl 3-(ethylsulfonylamino)piperidine-1-carboxylate
CID 75994051
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171780
tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 97171763
tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97168234
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-anilinopiperidine-1-carboxylate
CID 34179257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate (CID 174521242) is tert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NS(=O)(=O)CC=Cc2sc(-c3ccccc3)cc2NC(N)=O)C1.
What is the InChIKey of tert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is ITXZNBGIUMKFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S2/c1-24(2,3)33-23(30)28-13-7-11-18(16-28)27-35(31,32)14-8-12-20-19(26-22(25)29)15-21(34-20)17-9-5-4-6-10-17/h4-6,8-10,12,15,18,27H,7,11,13-14,16H2,1-3H3,(H3,25,26,29).
What are the key properties of tert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate?
tert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 520.68 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 174521242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).