[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone

C19H21N5O2 — CID 120949803

IUPAC[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCC[C@H]3Cn3cc(C4CC4)nn3)ccc2o1
InChIInChI=1S/C19H21N5O2/c1-12-20-16-9-14(6-7-18(16)26-12)19(25)24-8-2-3-15(24)10-23-11-17(21-22-23)13-4-5-13/h6-7,9,11,13,15H,2-5,8,10H2,1H3/t15-/m0/s1
InChIKeyHJLVTYBREVRBIL-HNNXBMFYSA-N
MW351.41 g/mol
LogP2.91
Rot. Bonds4

About [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone

[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone (PubChem CID 120949803) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
PubChem CID120949803
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCC[C@H]3Cn3cc(C4CC4)nn3)ccc2o1
InChIInChI=1S/C19H21N5O2/c1-12-20-16-9-14(6-7-18(16)26-12)19(25)24-8-2-3-15(24)10-23-11-17(21-22-23)13-4-5-13/h6-7,9,11,13,15H,2-5,8,10H2,1H3/t15-/m0/s1
InChIKeyHJLVTYBREVRBIL-HNNXBMFYSA-N
XLogP2.91
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-ethylpiperidin-1-yl)-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387974
(2-cyclopropyl-1H-pyrrol-3-yl)-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 120965728
[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 120949851
[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone
CID 154740888
2H-benzotriazol-5-yl-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95349539
(2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 24794237
ethyl 1-(2-methyl-1,3-benzoxazole-5-carbonyl)piperidine-4-carboxylate
CID 110766273
ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate
CID 25458451
(5-methylfuro[3,2-b]pyridin-2-yl)-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 95603468
1-[[1-(furo[3,2-b]pyridine-5-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid
CID 167897579
4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde
CID 110387912
2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110399491

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone?
The IUPAC name of [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone (CID 120949803) is [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone is Cc1nc2cc(C(=O)N3CCC[C@H]3Cn3cc(C4CC4)nn3)ccc2o1.
What is the InChIKey of [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone?
The InChIKey is HJLVTYBREVRBIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-12-20-16-9-14(6-7-18(16)26-12)19(25)24-8-2-3-15(24)10-23-11-17(21-22-23)13-4-5-13/h6-7,9,11,13,15H,2-5,8,10H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone?
[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone has a molecular weight of 351.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone is sourced from PubChem (CID 120949803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).