N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide

C18H16N4O5 — CID 6723555

IUPACN-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N4O5/c23-8-13(17(25)22-18-20-11-3-1-2-4-12(11)21-18)19-16(24)10-5-6-14-15(7-10)27-9-26-14/h1-7,13,23H,8-9H2,(H,19,24)(H2,20,21,22,25)/t13-/m0/s1
InChIKeyBESOBKUCWBXRRZ-ZDUSSCGKSA-N
MW368.35 g/mol
LogP1.02
Rot. Bonds5

About N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 6723555) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID6723555
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC NameN-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N4O5/c23-8-13(17(25)22-18-20-11-3-1-2-4-12(11)21-18)19-16(24)10-5-6-14-15(7-10)27-9-26-14/h1-7,13,23H,8-9H2,(H,19,24)(H2,20,21,22,25)/t13-/m0/s1
InChIKeyBESOBKUCWBXRRZ-ZDUSSCGKSA-N
XLogP1.02
TPSA125.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 3639132
N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6723713
N-[1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide
CID 5079290
N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3547940
N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 122179126
N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6723590
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide
CID 17406192
N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 4159784
N-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 122179127
N-[1-(1H-benzimidazol-2-ylamino)-1-oxopentan-2-yl]-3,5-difluorobenzamide
CID 53199846
N-[1-(1H-benzimidazol-2-ylamino)-1-oxopentan-2-yl]-4-methoxybenzamide
CID 53199867

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 6723555) is N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(N[C@@H](CO)C(=O)Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BESOBKUCWBXRRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16N4O5/c23-8-13(17(25)22-18-20-11-3-1-2-4-12(11)21-18)19-16(24)10-5-6-14-15(7-10)27-9-26-14/h1-7,13,23H,8-9H2,(H,19,24)(H2,20,21,22,25)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 368.35 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6723555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).