[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone

C20H22ClN5O2 — CID 155506098

IUPAC[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(c2nc3ccc(Cl)cc3o2)CC1)N1CCC(c2ccn[nH]2)C1
InChIInChI=1S/C20H22ClN5O2/c21-15-1-2-17-18(11-15)28-20(23-17)25-8-4-13(5-9-25)19(27)26-10-6-14(12-26)16-3-7-22-24-16/h1-3,7,11,13-14H,4-6,8-10,12H2,(H,22,24)
InChIKeyCJABOVDSRWJYTI-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.44
Rot. Bonds3

About [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone

[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 155506098) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID155506098
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(c2nc3ccc(Cl)cc3o2)CC1)N1CCC(c2ccn[nH]2)C1
InChIInChI=1S/C20H22ClN5O2/c21-15-1-2-17-18(11-15)28-20(23-17)25-8-4-13(5-9-25)19(27)26-10-6-14(12-26)16-3-7-22-24-16/h1-3,7,11,13-14H,4-6,8-10,12H2,(H,22,24)
InChIKeyCJABOVDSRWJYTI-UHFFFAOYSA-N
XLogP3.44
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone
CID 154818181
[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-cyclopropylmethanone
CID 171335973
[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 154821040
[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 154565639
[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 165435446
[1-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperidin-4-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 154823721
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768401
6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 171911178
cyclopropyl-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 62866717
ethyl 1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 57360960
4-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1,3-dimethylpiperazin-2-one
CID 154819248
1-(6-chloro-1,3-benzoxazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 154569216

Frequently Asked Questions

What is the IUPAC name of [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (CID 155506098) is [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone is O=C(C1CCN(c2nc3ccc(Cl)cc3o2)CC1)N1CCC(c2ccn[nH]2)C1.
What is the InChIKey of [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is CJABOVDSRWJYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c21-15-1-2-17-18(11-15)28-20(23-17)25-8-4-13(5-9-25)19(27)26-10-6-14(12-26)16-3-7-22-24-16/h1-3,7,11,13-14H,4-6,8-10,12H2,(H,22,24).
What are the key properties of [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 399.88 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155506098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).