ethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate

C20H35N5O3S — CID 67507530

IUPACethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)CC1
InChIInChI=1S/C20H35N5O3S/c1-2-28-20(27)24-5-3-16(4-6-24)22-7-9-23(10-8-22)17-13-18(21-14-17)19(26)25-11-12-29-15-25/h16-18,21H,2-15H2,1H3/t17-,18-/m0/s1
InChIKeyXGXCYGKHHZTHEQ-ROUUACIJSA-N
MW425.60 g/mol
LogP0.49
Rot. Bonds4

About ethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 67507530) has the molecular formula C20H35N5O3S and a molecular weight of 425.60 g/mol. Its IUPAC name is ethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate
PubChem CID67507530
Molecular FormulaC20H35N5O3S
Molecular Weight425.60 g/mol
Exact Mass425.25
IUPAC Nameethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)CC1
InChIInChI=1S/C20H35N5O3S/c1-2-28-20(27)24-5-3-16(4-6-24)22-7-9-23(10-8-22)17-13-18(21-14-17)19(26)25-11-12-29-15-25/h16-18,21H,2-15H2,1H3/t17-,18-/m0/s1
InChIKeyXGXCYGKHHZTHEQ-ROUUACIJSA-N
XLogP0.49
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate (CID 67507530) is ethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is XGXCYGKHHZTHEQ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H35N5O3S/c1-2-28-20(27)24-5-3-16(4-6-24)22-7-9-23(10-8-22)17-13-18(21-14-17)19(26)25-11-12-29-15-25/h16-18,21H,2-15H2,1H3/t17-,18-/m0/s1.
What are the key properties of ethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 425.60 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67507530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).