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

C15H23N3O3S2 — CID 155089408

IUPAC(4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
SMILESCC(C)(C)S(=O)N[C@@H]1c2ncsc2CC12CCN(C(=O)O)CC2
InChIInChI=1S/C15H23N3O3S2/c1-14(2,3)23(21)17-12-11-10(22-9-16-11)8-15(12)4-6-18(7-5-15)13(19)20/h9,12,17H,4-8H2,1-3H3,(H,19,20)/t12-,23?/m1/s1
InChIKeyQCMQKWQASHUDPD-JMXUPQJJSA-N
MW357.50 g/mol
LogP2.55
Rot. Bonds2

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

(4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid (PubChem CID 155089408) has the molecular formula C15H23N3O3S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
PubChem CID155089408
Molecular FormulaC15H23N3O3S2
Molecular Weight357.50 g/mol
Exact Mass357.12
IUPAC Name(4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
SMILESCC(C)(C)S(=O)N[C@@H]1c2ncsc2CC12CCN(C(=O)O)CC2
InChIInChI=1S/C15H23N3O3S2/c1-14(2,3)23(21)17-12-11-10(22-9-16-11)8-15(12)4-6-18(7-5-15)13(19)20/h9,12,17H,4-8H2,1-3H3,(H,19,20)/t12-,23?/m1/s1
InChIKeyQCMQKWQASHUDPD-JMXUPQJJSA-N
XLogP2.55
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.55
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)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of (4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid (CID 155089408) is (4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for (4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for (4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid is CC(C)(C)S(=O)N[C@@H]1c2ncsc2CC12CCN(C(=O)O)CC2.
What is the InChIKey of (4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?
The InChIKey is QCMQKWQASHUDPD-JMXUPQJJSA-N. The full InChI is InChI=1S/C15H23N3O3S2/c1-14(2,3)23(21)17-12-11-10(22-9-16-11)8-15(12)4-6-18(7-5-15)13(19)20/h9,12,17H,4-8H2,1-3H3,(H,19,20)/t12-,23?/m1/s1.
What are the key properties of (4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?
(4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid has a molecular weight of 357.50 g/mol, XLogP of 2.55, 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)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 155089408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).