3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

C12H21N5O3S — CID 13254309

IUPAC3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
SMILESC1N2CN3CN1CN(C2)C3.CC(=O)N1CSCC1C(=O)O
InChIInChI=1S/C6H12N4.C6H9NO3S/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-4(8)7-3-11-2-5(7)6(9)10/h1-6H2;5H,2-3H2,1H3,(H,9,10)
InChIKeyAXWLCPALSCITLW-UHFFFAOYSA-N
MW315.40 g/mol
LogP-1.03
Rot. Bonds1

About 3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane (PubChem CID 13254309) has the molecular formula C12H21N5O3S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
PubChem CID13254309
Molecular FormulaC12H21N5O3S
Molecular Weight315.40 g/mol
Exact Mass315.14
IUPAC Name3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
SMILESC1N2CN3CN1CN(C2)C3.CC(=O)N1CSCC1C(=O)O
InChIInChI=1S/C6H12N4.C6H9NO3S/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-4(8)7-3-11-2-5(7)6(9)10/h1-6H2;5H,2-3H2,1H3,(H,9,10)
InChIKeyAXWLCPALSCITLW-UHFFFAOYSA-N
XLogP-1.03
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane with MolForge

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Related Compounds

(4R)-3-(1-acetylpiperidine-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144327
(4R)-3-(2-aminoacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 61161157
(4R)-3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 93494384
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
3-(2-ethylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 24702600
(4R)-3-(2,3,4,5,6-pentamethylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143747
(4R)-3-(2-amino-2-ethylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 79814048
3-(1-aminocyclopropanecarbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 65466419
(4R)-3-(1-acetylpiperidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143597
(4R)-3-(4-methylsulfanylbutan-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 104864312
(2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125154292
(4R)-3-[(4-acetamidophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61183048

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
The IUPAC name of 3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane (CID 13254309) is 3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane is C1N2CN3CN1CN(C2)C3.CC(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
The InChIKey is AXWLCPALSCITLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4.C6H9NO3S/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-4(8)7-3-11-2-5(7)6(9)10/h1-6H2;5H,2-3H2,1H3,(H,9,10).
What are the key properties of 3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane has a molecular weight of 315.40 g/mol, XLogP of -1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 13254309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).