N-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide

C20H19Cl2N7O3 — CID 144947274

IUPACN-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide
SMILES[H]/N=C/N(/C=N/[H])c1cc(Cl)c(C(=O)N[C@H]2CN(c3cccc4c(N)noc34)C[C@@H]2O)c(Cl)c1
InChIInChI=1S/C20H19Cl2N7O3/c21-12-4-10(29(8-23)9-24)5-13(22)17(12)20(31)26-14-6-28(7-16(14)30)15-3-1-2-11-18(15)32-27-19(11)25/h1-5,8-9,14,16,23-24,30H,6-7H2,(H2,25,27)(H,26,31)/b23-8+,24-9+/t14-,16-/m0/s1
InChIKeyMZGIYESGXWZDDL-PHPIEBBUSA-N
MW476.32 g/mol
LogP2.72
Rot. Bonds6

About N-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide

N-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide (PubChem CID 144947274) has the molecular formula C20H19Cl2N7O3 and a molecular weight of 476.32 g/mol. Its IUPAC name is N-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide
PubChem CID144947274
Molecular FormulaC20H19Cl2N7O3
Molecular Weight476.32 g/mol
Exact Mass475.09
IUPAC NameN-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide
SMILES[H]/N=C/N(/C=N/[H])c1cc(Cl)c(C(=O)N[C@H]2CN(c3cccc4c(N)noc34)C[C@@H]2O)c(Cl)c1
InChIInChI=1S/C20H19Cl2N7O3/c21-12-4-10(29(8-23)9-24)5-13(22)17(12)20(31)26-14-6-28(7-16(14)30)15-3-1-2-11-18(15)32-27-19(11)25/h1-5,8-9,14,16,23-24,30H,6-7H2,(H2,25,27)(H,26,31)/b23-8+,24-9+/t14-,16-/m0/s1
InChIKeyMZGIYESGXWZDDL-PHPIEBBUSA-N
XLogP2.72
TPSA155.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide?
The IUPAC name of N-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide (CID 144947274) is N-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide.
What is the SMILES notation for N-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide?
The canonical SMILES for N-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide is [H]/N=C/N(/C=N/[H])c1cc(Cl)c(C(=O)N[C@H]2CN(c3cccc4c(N)noc34)C[C@@H]2O)c(Cl)c1.
What is the InChIKey of N-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide?
The InChIKey is MZGIYESGXWZDDL-PHPIEBBUSA-N. The full InChI is InChI=1S/C20H19Cl2N7O3/c21-12-4-10(29(8-23)9-24)5-13(22)17(12)20(31)26-14-6-28(7-16(14)30)15-3-1-2-11-18(15)32-27-19(11)25/h1-5,8-9,14,16,23-24,30H,6-7H2,(H2,25,27)(H,26,31)/b23-8+,24-9+/t14-,16-/m0/s1.
What are the key properties of N-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide?
N-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide has a molecular weight of 476.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide is sourced from PubChem (CID 144947274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).