tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane

C16H25ClN4O3S — CID 161175121

IUPACtert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCc2nccnc2Cl)C1.S
InChIInChI=1S/C16H23ClN4O3.H2S/c1-16(2,3)24-15(23)21-8-4-5-11(10-21)14(22)20-9-12-13(17)19-7-6-18-12;/h6-7,11H,4-5,8-10H2,1-3H3,(H,20,22);1H2/t11-;/m0./s1
InChIKeyURRVWUNYTNMSAX-MERQFXBCSA-N
MW388.92 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane

tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane (PubChem CID 161175121) has the molecular formula C16H25ClN4O3S and a molecular weight of 388.92 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane
PubChem CID161175121
Molecular FormulaC16H25ClN4O3S
Molecular Weight388.92 g/mol
Exact Mass388.13
IUPAC Nametert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCc2nccnc2Cl)C1.S
InChIInChI=1S/C16H23ClN4O3.H2S/c1-16(2,3)24-15(23)21-8-4-5-11(10-21)14(22)20-9-12-13(17)19-7-6-18-12;/h6-7,11H,4-5,8-10H2,1-3H3,(H,20,22);1H2/t11-;/m0./s1
InChIKeyURRVWUNYTNMSAX-MERQFXBCSA-N
XLogP2.51
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[(3-chloropyrazin-2-yl)methyl]-1-methylpiperidine-3-carboxamide
CID 168934298
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 129067461
tert-butyl (3R)-3-[(2-cyclopentyloxy-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate
CID 51941848
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 47017638
tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 18116301
tert-butyl 3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 56552152
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
tert-butyl 3-(3-methylbutylcarbamoyl)piperidine-1-carboxylate
CID 43176192

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane?
The IUPAC name of tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane (CID 161175121) is tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCc2nccnc2Cl)C1.S.
What is the InChIKey of tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane?
The InChIKey is URRVWUNYTNMSAX-MERQFXBCSA-N. The full InChI is InChI=1S/C16H23ClN4O3.H2S/c1-16(2,3)24-15(23)21-8-4-5-11(10-21)14(22)20-9-12-13(17)19-7-6-18-12;/h6-7,11H,4-5,8-10H2,1-3H3,(H,20,22);1H2/t11-;/m0./s1.
What are the key properties of tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane?
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane has a molecular weight of 388.92 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane is sourced from PubChem (CID 161175121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).