3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one

C27H37N5O3 — CID 26742999

IUPAC3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCCc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1
InChIInChI=1S/C27H37N5O3/c1-2-3-6-23-17-21(30-35-23)15-20-18-28-12-9-19(20)16-26(33)31-13-10-22(11-14-31)32-25-8-5-4-7-24(25)29-27(32)34/h4-5,7-8,17,19-20,22,28H,2-3,6,9-16,18H2,1H3,(H,29,34)/t19-,20-/m0/s1
InChIKeyOUTDLTPCQIFKIW-PMACEKPBSA-N
MW479.63 g/mol
LogP3.68
Rot. Bonds8

About 3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 26742999) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID26742999
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCCc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1
InChIInChI=1S/C27H37N5O3/c1-2-3-6-23-17-21(30-35-23)15-20-18-28-12-9-19(20)16-26(33)31-13-10-22(11-14-31)32-25-8-5-4-7-24(25)29-27(32)34/h4-5,7-8,17,19-20,22,28H,2-3,6,9-16,18H2,1H3,(H,29,34)/t19-,20-/m0/s1
InChIKeyOUTDLTPCQIFKIW-PMACEKPBSA-N
XLogP3.68
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 26742999) is 3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one is CCCCc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1.
What is the InChIKey of 3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is OUTDLTPCQIFKIW-PMACEKPBSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-2-3-6-23-17-21(30-35-23)15-20-18-28-12-9-19(20)16-26(33)31-13-10-22(11-14-31)32-25-8-5-4-7-24(25)29-27(32)34/h4-5,7-8,17,19-20,22,28H,2-3,6,9-16,18H2,1H3,(H,29,34)/t19-,20-/m0/s1.
What are the key properties of 3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 479.63 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 26742999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).