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

C18H27ClN4O5S2 — CID 174507063

IUPACtert-butyl 3-[3-[3-(carbamoylamino)-5-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NS(=O)(=O)CC=Cc2sc(Cl)cc2NC(N)=O)C1
InChIInChI=1S/C18H27ClN4O5S2/c1-18(2,3)28-17(25)23-8-4-6-12(11-23)22-30(26,27)9-5-7-14-13(21-16(20)24)10-15(19)29-14/h5,7,10,12,22H,4,6,8-9,11H2,1-3H3,(H3,20,21,24)
InChIKeyXCZYMSYXVSBAFO-UHFFFAOYSA-N
MW479.02 g/mol
LogP3.22
Rot. Bonds6

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

tert-butyl 3-[3-[3-(carbamoylamino)-5-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate (PubChem CID 174507063) has the molecular formula C18H27ClN4O5S2 and a molecular weight of 479.02 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-(carbamoylamino)-5-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[3-(carbamoylamino)-5-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
PubChem CID174507063
Molecular FormulaC18H27ClN4O5S2
Molecular Weight479.02 g/mol
Exact Mass478.11
IUPAC Nametert-butyl 3-[3-[3-(carbamoylamino)-5-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NS(=O)(=O)CC=Cc2sc(Cl)cc2NC(N)=O)C1
InChIInChI=1S/C18H27ClN4O5S2/c1-18(2,3)28-17(25)23-8-4-6-12(11-23)22-30(26,27)9-5-7-14-13(21-16(20)24)10-15(19)29-14/h5,7,10,12,22H,4,6,8-9,11H2,1-3H3,(H3,20,21,24)
InChIKeyXCZYMSYXVSBAFO-UHFFFAOYSA-N
XLogP3.22
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
CID 174521242
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CID 75994051
tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
CID 174521245
tert-butyl (3R)-3-[(2-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171789
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171780
tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97168234
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
tert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate
CID 97071902
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
CID 71630557
tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 97171763
tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629704

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-(carbamoylamino)-5-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[3-(carbamoylamino)-5-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate (CID 174507063) is tert-butyl 3-[3-[3-(carbamoylamino)-5-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[3-(carbamoylamino)-5-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[3-(carbamoylamino)-5-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NS(=O)(=O)CC=Cc2sc(Cl)cc2NC(N)=O)C1.
What is the InChIKey of tert-butyl 3-[3-[3-(carbamoylamino)-5-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is XCZYMSYXVSBAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O5S2/c1-18(2,3)28-17(25)23-8-4-6-12(11-23)22-30(26,27)9-5-7-14-13(21-16(20)24)10-15(19)29-14/h5,7,10,12,22H,4,6,8-9,11H2,1-3H3,(H3,20,21,24).
What are the key properties of tert-butyl 3-[3-[3-(carbamoylamino)-5-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate?
tert-butyl 3-[3-[3-(carbamoylamino)-5-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 479.02 g/mol, XLogP of 3.22, 6 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-chlorothiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 174507063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).