[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone

C20H23N5O4S — CID 91629604

IUPAC[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
SMILESO=C(c1cnn2c1CCCC2)N1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C20H23N5O4S/c26-20(16-13-21-25-8-4-3-6-18(16)25)23-9-11-24(12-10-23)30(27,28)14-17-15-5-1-2-7-19(15)29-22-17/h1-2,5,7,13H,3-4,6,8-12,14H2
InChIKeyPJDNOPDTNZFLJX-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.65
Rot. Bonds4

About [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone

[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone (PubChem CID 91629604) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
PubChem CID91629604
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
SMILESO=C(c1cnn2c1CCCC2)N1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C20H23N5O4S/c26-20(16-13-21-25-8-4-3-6-18(16)25)23-9-11-24(12-10-23)30(27,28)14-17-15-5-1-2-7-19(15)29-22-17/h1-2,5,7,13H,3-4,6,8-12,14H2
InChIKeyPJDNOPDTNZFLJX-UHFFFAOYSA-N
XLogP1.65
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone with MolForge

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Related Compounds

1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
CID 90624533
[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 99822723
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 136545627
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
2-(2-chlorophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 86267039
2-phenyl-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]butan-1-one
CID 86267037
2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 99819838
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 90624423
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone?
The IUPAC name of [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone (CID 91629604) is [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone.
What is the SMILES notation for [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone?
The canonical SMILES for [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone is O=C(c1cnn2c1CCCC2)N1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1.
What is the InChIKey of [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone?
The InChIKey is PJDNOPDTNZFLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c26-20(16-13-21-25-8-4-3-6-18(16)25)23-9-11-24(12-10-23)30(27,28)14-17-15-5-1-2-7-19(15)29-22-17/h1-2,5,7,13H,3-4,6,8-12,14H2.
What are the key properties of [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone?
[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone has a molecular weight of 429.50 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone is sourced from PubChem (CID 91629604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).