(4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid

C15H22ClN3O3S2 — CID 155089444

IUPAC(4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
SMILESCC(C)(C)S(=O)N[C@@H]1c2nc(Cl)sc2CC12CCN(C(=O)O)CC2
InChIInChI=1S/C15H22ClN3O3S2/c1-14(2,3)24(22)18-11-10-9(23-12(16)17-10)8-15(11)4-6-19(7-5-15)13(20)21/h11,18H,4-8H2,1-3H3,(H,20,21)/t11-,24?/m1/s1
InChIKeyJBIAJMNWAVLMPS-ZOLQVCMMSA-N
MW391.95 g/mol
LogP3.21
Rot. Bonds2

About (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid

(4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid (PubChem CID 155089444) has the molecular formula C15H22ClN3O3S2 and a molecular weight of 391.95 g/mol. Its IUPAC name is (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
PubChem CID155089444
Molecular FormulaC15H22ClN3O3S2
Molecular Weight391.95 g/mol
Exact Mass391.08
IUPAC Name(4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
SMILESCC(C)(C)S(=O)N[C@@H]1c2nc(Cl)sc2CC12CCN(C(=O)O)CC2
InChIInChI=1S/C15H22ClN3O3S2/c1-14(2,3)24(22)18-11-10-9(23-12(16)17-10)8-15(11)4-6-19(7-5-15)13(20)21/h11,18H,4-8H2,1-3H3,(H,20,21)/t11-,24?/m1/s1
InChIKeyJBIAJMNWAVLMPS-ZOLQVCMMSA-N
XLogP3.21
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid (CID 155089444) is (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid is CC(C)(C)S(=O)N[C@@H]1c2nc(Cl)sc2CC12CCN(C(=O)O)CC2.
What is the InChIKey of (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?
The InChIKey is JBIAJMNWAVLMPS-ZOLQVCMMSA-N. The full InChI is InChI=1S/C15H22ClN3O3S2/c1-14(2,3)24(22)18-11-10-9(23-12(16)17-10)8-15(11)4-6-19(7-5-15)13(20)21/h11,18H,4-8H2,1-3H3,(H,20,21)/t11-,24?/m1/s1.
What are the key properties of (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?
(4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid has a molecular weight of 391.95 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 155089444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).