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

C16H25N3O3S2 — CID 155164078

IUPAC(6R)-6-(tert-butylsulfinylamino)-2-methylspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
SMILESCc1nc2c(s1)[C@H](NS(=O)C(C)(C)C)C1(CCN(C(=O)O)CC1)C2
InChIInChI=1S/C16H25N3O3S2/c1-10-17-11-9-16(5-7-19(8-6-16)14(20)21)13(12(11)23-10)18-24(22)15(2,3)4/h13,18H,5-9H2,1-4H3,(H,20,21)/t13-,24?/m0/s1
InChIKeyPTHRVQZSATYMOD-LNHXHEARSA-N
MW371.53 g/mol
LogP2.86
Rot. Bonds2

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

(6R)-6-(tert-butylsulfinylamino)-2-methylspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid (PubChem CID 155164078) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (6R)-6-(tert-butylsulfinylamino)-2-methylspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name(6R)-6-(tert-butylsulfinylamino)-2-methylspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
PubChem CID155164078
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name(6R)-6-(tert-butylsulfinylamino)-2-methylspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
SMILESCc1nc2c(s1)[C@H](NS(=O)C(C)(C)C)C1(CCN(C(=O)O)CC1)C2
InChIInChI=1S/C16H25N3O3S2/c1-10-17-11-9-16(5-7-19(8-6-16)14(20)21)13(12(11)23-10)18-24(22)15(2,3)4/h13,18H,5-9H2,1-4H3,(H,20,21)/t13-,24?/m0/s1
InChIKeyPTHRVQZSATYMOD-LNHXHEARSA-N
XLogP2.86
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[[(6S)-2-(difluoromethyl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]amino]-oxidosulfanium
CID 175736614
tert-butyl-oxido-[[(6S)-spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]amino]sulfanium;2,2,2-trifluoroacetic acid
CID 176130464
tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 135337344
tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142433800
tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142433927
tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142434093
tert-butyl (4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142434131
tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 146537254
tert-butyl (6S)-6-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 148045745
tert-butyl 6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 148797222
(R)-2-methyl-N-[(6S)-spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]propane-2-sulfinamide
CID 151205866
(R)-N-[(6S)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]-2-methylpropane-2-sulfinamide
CID 153560315

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(tert-butylsulfinylamino)-2-methylspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of (6R)-6-(tert-butylsulfinylamino)-2-methylspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid (CID 155164078) is (6R)-6-(tert-butylsulfinylamino)-2-methylspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for (6R)-6-(tert-butylsulfinylamino)-2-methylspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for (6R)-6-(tert-butylsulfinylamino)-2-methylspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid is Cc1nc2c(s1)[C@H](NS(=O)C(C)(C)C)C1(CCN(C(=O)O)CC1)C2.
What is the InChIKey of (6R)-6-(tert-butylsulfinylamino)-2-methylspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?
The InChIKey is PTHRVQZSATYMOD-LNHXHEARSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-10-17-11-9-16(5-7-19(8-6-16)14(20)21)13(12(11)23-10)18-24(22)15(2,3)4/h13,18H,5-9H2,1-4H3,(H,20,21)/t13-,24?/m0/s1.
What are the key properties of (6R)-6-(tert-butylsulfinylamino)-2-methylspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?
(6R)-6-(tert-butylsulfinylamino)-2-methylspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid has a molecular weight of 371.53 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(tert-butylsulfinylamino)-2-methylspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 155164078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).