(2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide

C29H30N4O2 — CID 57139910

IUPAC(2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide
SMILESO=C(NC1CN(C(c2ccccc2)c2ccccc2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C29H30N4O2/c34-28(25-16-9-10-18-33(25)29-31-24-15-7-8-17-26(24)35-29)30-23-19-32(20-23)27(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-8,11-15,17,23,25,27H,9-10,16,18-20H2,(H,30,34)/t25-/m0/s1
InChIKeyDVAGURFSEKIHOR-VWLOTQADSA-N
MW466.59 g/mol
LogP4.78
Rot. Bonds6

About (2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide

(2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide (PubChem CID 57139910) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide
PubChem CID57139910
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name(2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide
SMILESO=C(NC1CN(C(c2ccccc2)c2ccccc2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C29H30N4O2/c34-28(25-16-9-10-18-33(25)29-31-24-15-7-8-17-26(24)35-29)30-23-19-32(20-23)27(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-8,11-15,17,23,25,27H,9-10,16,18-20H2,(H,30,34)/t25-/m0/s1
InChIKeyDVAGURFSEKIHOR-VWLOTQADSA-N
XLogP4.78
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide?
The IUPAC name of (2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide (CID 57139910) is (2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide is O=C(NC1CN(C(c2ccccc2)c2ccccc2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1.
What is the InChIKey of (2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide?
The InChIKey is DVAGURFSEKIHOR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30N4O2/c34-28(25-16-9-10-18-33(25)29-31-24-15-7-8-17-26(24)35-29)30-23-19-32(20-23)27(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-8,11-15,17,23,25,27H,9-10,16,18-20H2,(H,30,34)/t25-/m0/s1.
What are the key properties of (2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide?
(2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzhydrylazetidin-3-yl)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide is sourced from PubChem (CID 57139910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).