(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

C16H17ClN4O3 — CID 95736394

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCCO2)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C16H17ClN4O3/c17-13-6-11(7-14-15(13)24-5-4-23-14)16(22)20-3-1-2-12(8-20)21-10-18-9-19-21/h6-7,9-10,12H,1-5,8H2/t12-/m0/s1
InChIKeyZJHUUMSELVRMQX-LBPRGKRZSA-N
MW348.79 g/mol
LogP2.18
Rot. Bonds2

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (PubChem CID 95736394) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
PubChem CID95736394
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCCO2)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C16H17ClN4O3/c17-13-6-11(7-14-15(13)24-5-4-23-14)16(22)20-3-1-2-12(8-20)21-10-18-9-19-21/h6-7,9-10,12H,1-5,8H2/t12-/m0/s1
InChIKeyZJHUUMSELVRMQX-LBPRGKRZSA-N
XLogP2.18
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
CID 139004691
2,3-dihydro-1H-inden-5-yl-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736385
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224669
N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide
CID 55813142
(2,5-dimethylthiophen-3-yl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 86768302
(3-aminopiperidin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119381462
(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
CID 78925377
[(4R)-3,4-dihydro-2H-chromen-4-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736761
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
(7-chloro-1,3-benzodioxol-5-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493369
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-ethylmorpholin-4-yl]methanone
CID 38001053
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (CID 95736394) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is O=C(c1cc(Cl)c2c(c1)OCCO2)N1CCC[C@H](n2cncn2)C1.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is ZJHUUMSELVRMQX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c17-13-6-11(7-14-15(13)24-5-4-23-14)16(22)20-3-1-2-12(8-20)21-10-18-9-19-21/h6-7,9-10,12H,1-5,8H2/t12-/m0/s1.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 348.79 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95736394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).