1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide

C21H27N5O3 — CID 121154079

IUPAC1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2CN(C(=O)C3CCCN3c3nc4ccccc4o3)C2)CC1
InChIInChI=1S/C21H27N5O3/c22-19(27)14-7-10-24(11-8-14)15-12-25(13-15)20(28)17-5-3-9-26(17)21-23-16-4-1-2-6-18(16)29-21/h1-2,4,6,14-15,17H,3,5,7-13H2,(H2,22,27)
InChIKeyZDMXTNDGRSCSGA-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.20
Rot. Bonds4

About 1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide

1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide (PubChem CID 121154079) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide
PubChem CID121154079
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2CN(C(=O)C3CCCN3c3nc4ccccc4o3)C2)CC1
InChIInChI=1S/C21H27N5O3/c22-19(27)14-7-10-24(11-8-14)15-12-25(13-15)20(28)17-5-3-9-26(17)21-23-16-4-1-2-6-18(16)29-21/h1-2,4,6,14-15,17H,3,5,7-13H2,(H2,22,27)
InChIKeyZDMXTNDGRSCSGA-UHFFFAOYSA-N
XLogP1.20
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178729
[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 95583386
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121151004
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 97427936
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 97427927
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 97427940
(3S,6R)-1-(1,3-benzoxazol-2-yl)-6-methylpiperidine-3-carboxamide
CID 94196147
propan-2-yl 1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylate
CID 23397364
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45178109
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 56873239
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide (CID 121154079) is 1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide is NC(=O)C1CCN(C2CN(C(=O)C3CCCN3c3nc4ccccc4o3)C2)CC1.
What is the InChIKey of 1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide?
The InChIKey is ZDMXTNDGRSCSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c22-19(27)14-7-10-24(11-8-14)15-12-25(13-15)20(28)17-5-3-9-26(17)21-23-16-4-1-2-6-18(16)29-21/h1-2,4,6,14-15,17H,3,5,7-13H2,(H2,22,27).
What are the key properties of 1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide?
1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 121154079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).