N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C21H28ClN5O3 — CID 119697525

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NC1(c2ccc3c(c2)OCCO3)CCCC1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C21H27N5O3.ClH/c27-20(17-14-26(25-24-17)16-5-9-22-10-6-16)23-21(7-1-2-8-21)15-3-4-18-19(13-15)29-12-11-28-18;/h3-4,13-14,16,22H,1-2,5-12H2,(H,23,27);1H
InChIKeySTIFGPXDSPMTSF-UHFFFAOYSA-N
MW433.94 g/mol
LogP2.59
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119697525) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119697525
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NC1(c2ccc3c(c2)OCCO3)CCCC1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C21H27N5O3.ClH/c27-20(17-14-26(25-24-17)16-5-9-22-10-6-16)23-21(7-1-2-8-21)15-3-4-18-19(13-15)29-12-11-28-18;/h3-4,13-14,16,22H,1-2,5-12H2,(H,23,27);1H
InChIKeySTIFGPXDSPMTSF-UHFFFAOYSA-N
XLogP2.59
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119697525) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is Cl.O=C(NC1(c2ccc3c(c2)OCCO3)CCCC1)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is STIFGPXDSPMTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3.ClH/c27-20(17-14-26(25-24-17)16-5-9-22-10-6-16)23-21(7-1-2-8-21)15-3-4-18-19(13-15)29-12-11-28-18;/h3-4,13-14,16,22H,1-2,5-12H2,(H,23,27);1H.
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 433.94 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119697525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).