N-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H18N4O4 — CID 42652092

IUPACN-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C19H18N4O4/c1-11(17(24)23-19-21-12-6-2-3-7-13(12)22-19)20-18(25)16-10-26-14-8-4-5-9-15(14)27-16/h2-9,11,16H,10H2,1H3,(H,20,25)(H2,21,22,23,24)/t11-,16?/m0/s1
InChIKeyZQAPBHXSKLRCBR-CHPOKUKFSA-N
MW366.38 g/mol
LogP1.85
Rot. Bonds4

About N-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 42652092) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is N-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID42652092
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC NameN-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C19H18N4O4/c1-11(17(24)23-19-21-12-6-2-3-7-13(12)22-19)20-18(25)16-10-26-14-8-4-5-9-15(14)27-16/h2-9,11,16H,10H2,1H3,(H,20,25)(H2,21,22,23,24)/t11-,16?/m0/s1
InChIKeyZQAPBHXSKLRCBR-CHPOKUKFSA-N
XLogP1.85
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 42652092) is N-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of N-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZQAPBHXSKLRCBR-CHPOKUKFSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-11(17(24)23-19-21-12-6-2-3-7-13(12)22-19)20-18(25)16-10-26-14-8-4-5-9-15(14)27-16/h2-9,11,16H,10H2,1H3,(H,20,25)(H2,21,22,23,24)/t11-,16?/m0/s1.
What are the key properties of N-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 366.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 42652092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).