methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate

C14H24N4O3S — CID 67506725

IUPACmethyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1
InChIInChI=1S/C14H24N4O3S/c1-21-14(20)17-4-2-16(3-5-17)11-8-12(15-9-11)13(19)18-6-7-22-10-18/h11-12,15H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyGCVVXPSWJYWOSK-RYUDHWBXSA-N
MW328.44 g/mol
LogP-0.37
Rot. Bonds2

About methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate

methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 67506725) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID67506725
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Namemethyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1
InChIInChI=1S/C14H24N4O3S/c1-21-14(20)17-4-2-16(3-5-17)11-8-12(15-9-11)13(19)18-6-7-22-10-18/h11-12,15H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyGCVVXPSWJYWOSK-RYUDHWBXSA-N
XLogP-0.37
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

((2S,4S)-4-(piperidin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439325
((2S,4S)-4-morpholinopyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439326
((2S,4S)-4-(4-methylpiperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439327
(4S)-3-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazolidine-4-carboxamide
CID 13312535
(4S)-N-(1-methyl-6-oxopiperidin-3-yl)-1,3-thiazolidine-4-carboxamide
CID 128922850
(4-Piperidin-1-ylpyrrolidin-2-yl)-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
CID 22028801
(4-Morpholin-4-ylpyrrolidin-2-yl)-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
CID 22029008
N-ethyl-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxamide
CID 54057149
S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate
CID 57088344
3-((2S,4S)-4-amino-1-tert-butoxycarbonyl-2-pyrrolidinylcarbonyl)-1,3-thiazolidine
CID 67506319
[(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
CID 67506457
[(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67506458

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate (CID 67506725) is methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate is COC(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1.
What is the InChIKey of methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The InChIKey is GCVVXPSWJYWOSK-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-21-14(20)17-4-2-16(3-5-17)11-8-12(15-9-11)13(19)18-6-7-22-10-18/h11-12,15H,2-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 328.44 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67506725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).