tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate

C14H21ClN2O3S2 — CID 97171993

IUPACtert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([S@@](=O)Cc2cnc(Cl)s2)C1
InChIInChI=1S/C14H21ClN2O3S2/c1-14(2,3)20-13(18)17-6-4-5-11(8-17)22(19)9-10-7-16-12(15)21-10/h7,11H,4-6,8-9H2,1-3H3/t11-,22+/m1/s1
InChIKeyVIXVQJCCQSNTEY-XFNZEKPQSA-N
MW364.92 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate (PubChem CID 97171993) has the molecular formula C14H21ClN2O3S2 and a molecular weight of 364.92 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate
PubChem CID97171993
Molecular FormulaC14H21ClN2O3S2
Molecular Weight364.92 g/mol
Exact Mass364.07
IUPAC Nametert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([S@@](=O)Cc2cnc(Cl)s2)C1
InChIInChI=1S/C14H21ClN2O3S2/c1-14(2,3)20-13(18)17-6-4-5-11(8-17)22(19)9-10-7-16-12(15)21-10/h7,11H,4-6,8-9H2,1-3H3/t11-,22+/m1/s1
InChIKeyVIXVQJCCQSNTEY-XFNZEKPQSA-N
XLogP3.44
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171997
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
CID 71630557
tert-butyl (3R)-3-[(R)-pyridin-4-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171991
tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate
CID 71629616
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate
CID 97171383
tert-butyl (3S)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329381
tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171133
tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171941
tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate
CID 97171907
tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97176464
tert-butyl (3R)-3-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172657
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate (CID 97171993) is tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]([S@@](=O)Cc2cnc(Cl)s2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate?
The InChIKey is VIXVQJCCQSNTEY-XFNZEKPQSA-N. The full InChI is InChI=1S/C14H21ClN2O3S2/c1-14(2,3)20-13(18)17-6-4-5-11(8-17)22(19)9-10-7-16-12(15)21-10/h7,11H,4-6,8-9H2,1-3H3/t11-,22+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate has a molecular weight of 364.92 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate is sourced from PubChem (CID 97171993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).