N-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide

C19H22N4O5 — CID 155915801

IUPACN-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@H]1C[C@H](C(=O)NCCc2cnc[nH]2)C[C@@H]1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N4O5/c24-15-6-12(18(25)21-4-3-13-8-20-9-22-13)5-14(15)23-19(26)11-1-2-16-17(7-11)28-10-27-16/h1-2,7-9,12,14-15,24H,3-6,10H2,(H,20,22)(H,21,25)(H,23,26)/t12-,14-,15-/m0/s1
InChIKeyIMFDFKOYKDDGJX-QEJZJMRPSA-N
MW386.41 g/mol
LogP0.37
Rot. Bonds6

About N-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide

N-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 155915801) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide
PubChem CID155915801
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC NameN-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@H]1C[C@H](C(=O)NCCc2cnc[nH]2)C[C@@H]1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N4O5/c24-15-6-12(18(25)21-4-3-13-8-20-9-22-13)5-14(15)23-19(26)11-1-2-16-17(7-11)28-10-27-16/h1-2,7-9,12,14-15,24H,3-6,10H2,(H,20,22)(H,21,25)(H,23,26)/t12-,14-,15-/m0/s1
InChIKeyIMFDFKOYKDDGJX-QEJZJMRPSA-N
XLogP0.37
TPSA125.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide (CID 155915801) is N-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide is O=C(N[C@H]1C[C@H](C(=O)NCCc2cnc[nH]2)C[C@@H]1O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IMFDFKOYKDDGJX-QEJZJMRPSA-N. The full InChI is InChI=1S/C19H22N4O5/c24-15-6-12(18(25)21-4-3-13-8-20-9-22-13)5-14(15)23-19(26)11-1-2-16-17(7-11)28-10-27-16/h1-2,7-9,12,14-15,24H,3-6,10H2,(H,20,22)(H,21,25)(H,23,26)/t12-,14-,15-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide?
N-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-hydroxy-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 155915801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).