3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C20H27N5O2S — CID 21029510

IUPAC3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C([C@@H]1C[C@H](N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CN1)N1CCSC1
InChIInChI=1S/C20H27N5O2S/c26-19(24-9-10-28-13-24)17-11-15(12-21-17)23-7-5-14(6-8-23)25-18-4-2-1-3-16(18)22-20(25)27/h1-4,14-15,17,21H,5-13H2,(H,22,27)/t15-,17-/m0/s1
InChIKeyXDBGDUPQSDDUBY-RDJZCZTQSA-N
MW401.54 g/mol
LogP1.23
Rot. Bonds3

About 3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 21029510) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID21029510
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C([C@@H]1C[C@H](N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CN1)N1CCSC1
InChIInChI=1S/C20H27N5O2S/c26-19(24-9-10-28-13-24)17-11-15(12-21-17)23-7-5-14(6-8-23)25-18-4-2-1-3-16(18)22-20(25)27/h1-4,14-15,17,21H,5-13H2,(H,22,27)/t15-,17-/m0/s1
InChIKeyXDBGDUPQSDDUBY-RDJZCZTQSA-N
XLogP1.23
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 21029510) is 3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C([C@@H]1C[C@H](N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CN1)N1CCSC1.
What is the InChIKey of 3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is XDBGDUPQSDDUBY-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H27N5O2S/c26-19(24-9-10-28-13-24)17-11-15(12-21-17)23-7-5-14(6-8-23)25-18-4-2-1-3-16(18)22-20(25)27/h1-4,14-15,17,21H,5-13H2,(H,22,27)/t15-,17-/m0/s1.
What are the key properties of 3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 401.54 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 21029510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).