2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile

C20H24N6O2S — CID 66559376

IUPAC2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile
SMILESN#Cc1ccc2oc(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)nc2c1
InChIInChI=1S/C20H24N6O2S/c21-11-14-1-2-18-16(9-14)23-20(28-18)25-5-3-24(4-6-25)15-10-17(22-12-15)19(27)26-7-8-29-13-26/h1-2,9,15,17,22H,3-8,10,12-13H2/t15-,17-/m0/s1
InChIKeyARWOQKSGCIDNNZ-RDJZCZTQSA-N
MW412.52 g/mol
LogP1.08
Rot. Bonds3

About 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile

2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 66559376) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile
PubChem CID66559376
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile
SMILESN#Cc1ccc2oc(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)nc2c1
InChIInChI=1S/C20H24N6O2S/c21-11-14-1-2-18-16(9-14)23-20(28-18)25-5-3-24(4-6-25)15-10-17(22-12-15)19(27)26-7-8-29-13-26/h1-2,9,15,17,22H,3-8,10,12-13H2/t15-,17-/m0/s1
InChIKeyARWOQKSGCIDNNZ-RDJZCZTQSA-N
XLogP1.08
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile (CID 66559376) is 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile is N#Cc1ccc2oc(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)nc2c1.
What is the InChIKey of 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is ARWOQKSGCIDNNZ-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H24N6O2S/c21-11-14-1-2-18-16(9-14)23-20(28-18)25-5-3-24(4-6-25)15-10-17(22-12-15)19(27)26-7-8-29-13-26/h1-2,9,15,17,22H,3-8,10,12-13H2/t15-,17-/m0/s1.
What are the key properties of 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile?
2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 412.52 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 66559376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).