N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide

C18H21N5O2S — CID 91366956

IUPACN-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide
SMILESO=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1cnc2ccccc2n1
InChIInChI=1S/C18H21N5O2S/c24-17(16-10-20-13-3-1-2-4-14(13)22-16)21-9-12-7-15(19-8-12)18(25)23-5-6-26-11-23/h1-4,10,12,15,19H,5-9,11H2,(H,21,24)/t12-,15-/m0/s1
InChIKeyXIPYCOFMMPVCBL-WFASDCNBSA-N
MW371.47 g/mol
LogP0.87
Rot. Bonds4

About N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide

N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide (PubChem CID 91366956) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide
PubChem CID91366956
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide
SMILESO=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1cnc2ccccc2n1
InChIInChI=1S/C18H21N5O2S/c24-17(16-10-20-13-3-1-2-4-14(13)22-16)21-9-12-7-15(19-8-12)18(25)23-5-6-26-11-23/h1-4,10,12,15,19H,5-9,11H2,(H,21,24)/t12-,15-/m0/s1
InChIKeyXIPYCOFMMPVCBL-WFASDCNBSA-N
XLogP0.87
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide (CID 91366956) is N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide is O=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1cnc2ccccc2n1.
What is the InChIKey of N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide?
The InChIKey is XIPYCOFMMPVCBL-WFASDCNBSA-N. The full InChI is InChI=1S/C18H21N5O2S/c24-17(16-10-20-13-3-1-2-4-14(13)22-16)21-9-12-7-15(19-8-12)18(25)23-5-6-26-11-23/h1-4,10,12,15,19H,5-9,11H2,(H,21,24)/t12-,15-/m0/s1.
What are the key properties of N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide?
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide has a molecular weight of 371.47 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 91366956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).