N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide

C20H18ClN7O2 — CID 126842983

IUPACN-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
SMILESNc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)cccc12
InChIInChI=1S/C20H18ClN7O2/c21-16-8-13(28-10-23-24-11-28)4-5-14(16)20(29)25-12-6-7-27(9-12)17-3-1-2-15-18(17)30-26-19(15)22/h1-5,8,10-12H,6-7,9H2,(H2,22,26)(H,25,29)/t12-/m1/s1
InChIKeyCIZGMOQTMITLCC-GFCCVEGCSA-N
MW423.86 g/mol
LogP2.65
Rot. Bonds4

About N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide

N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 126842983) has the molecular formula C20H18ClN7O2 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID126842983
Molecular FormulaC20H18ClN7O2
Molecular Weight423.86 g/mol
Exact Mass423.12
IUPAC NameN-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
SMILESNc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)cccc12
InChIInChI=1S/C20H18ClN7O2/c21-16-8-13(28-10-23-24-11-28)4-5-14(16)20(29)25-12-6-7-27(9-12)17-3-1-2-15-18(17)30-26-19(15)22/h1-5,8,10-12H,6-7,9H2,(H2,22,26)(H,25,29)/t12-/m1/s1
InChIKeyCIZGMOQTMITLCC-GFCCVEGCSA-N
XLogP2.65
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-1-(3-amino-4-chloro-5-methyl-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
CID 118457032
N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
CID 126506527
2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide
CID 6458239
2-chloro-N-(oxan-3-yl)-4-(1,2,4-triazol-4-yl)benzamide
CID 46963454
N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide
CID 118456884
N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-ethyl-5-oxo-1,2,4-triazol-4-yl)benzamide
CID 129098546
N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[3-(2-hydroxyethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzamide
CID 118456977
N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide
CID 129098517
N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)benzamide
CID 129098553
N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrazin-2-ylbenzamide
CID 118456927
N-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide
CID 144947274
N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(2-cyanopyrimidin-5-yl)benzamide
CID 118456889

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide (CID 126842983) is N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide is Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)cccc12.
What is the InChIKey of N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is CIZGMOQTMITLCC-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18ClN7O2/c21-16-8-13(28-10-23-24-11-28)4-5-14(16)20(29)25-12-6-7-27(9-12)17-3-1-2-15-18(17)30-26-19(15)22/h1-5,8,10-12H,6-7,9H2,(H2,22,26)(H,25,29)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 423.86 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 126842983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).